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[求助]
关于Puckering参数的问题
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求高手帮忙看看计算出来的四个环的 puckering parameters（ Q） 、θ 和φ 分别是多少？从这三个参数看，三个六元环都是椅式构象吗？下面是一个五元环和三个六元环的计算结果： 5-Membered Ring ( 1) C(8) --> C(11) --> C(12) --> C(16) --> C(15) --> ------------------------------------------------------------------------------------------------------------------------------------ sp3 sp3 sp3 sp2 sp2 Dev. (Ang) 0.218(6) -0.280(7) 0.235(8) -0.100(7) -0.073(6) Cs(I)-Asym-Par (Deg) 34.3(6) 3.5(6) 29.1(6) 51.8(6) 53.0(6) C2(I)-Asym-Par (Deg) 54.8(6) 70.7(6) 59.7(6) 25.8(7) 17.9(6) Ring Bond Angle(Deg) 98.5(4) 101.2(5) 100.7(5) 107.5(6) 111.7(5) Tors(I-J) (Deg) -40.9(5) 43.4(6) -29.0(7) 2.4(7) 24.8(6) Cs(I-J)-Asym-Par (Deg) 51.8(6) 53.0(6) 34.3(6) 3.5(6) 29.1(6) C2(I-J)-Asym-Par (Deg) 25.8(7) 17.9(6) 54.8(6) 70.7(6) 59.7(6) Ring Bond Distance (Ang) 1.516(8) 1.503(10) 1.512(9) 1.316(9) 1.519(7) Weighted Average Ring Bond Distance = 1.4794( 38,377) Ang. - NOTE: 1st esd. Internal, 2nd esd External. Weighted Average Abs. Torsion Angl. = 30.59( 27,691) Deg. see: e.g. Domenicano et al., Acta Cryst.(1975), B31, 221-234. Cremer & Pople Puckering Parameters [D. Cremer & J.A. Pople, J.Amer.Chem.Soc., 97, (1975), 1354-1358] ------------------------------------------------------------------------------------------------------------------------------------ Q(2) = 0.443(7) Ang., Phi(2) = 38.9(9) Deg *** NOTE *** - A Change of the Absolute Configuration Transforms Phi(2) into 180 + Phi(2). - A Cyclic Forward Shift of the Pivot Atom From At1 to At2 Transforms Phi(2) into Phi(2) + 144. - A Change of the Sense Transforms Phi(2) into 180 - Phi(2). Pseudorotation Parameters P and Tau(M), (S.T.Rao, E.Westhof & M.Sundaralingam, Acta Cryst (1981), A37, 421-425) ------------------------------------------------------------------------------------------------------------------------------------ P = 201.4(5) Degree, Tau(M) = 44.8(4) Deg. for Reference Bond C(8) --> C(11) [add 144 Deg. to P for each shift to next Bond] [Ring-Sequence Change of Sense : P ---->>> - P] Note: DELTA [Defined in Altona,C.,Geise,H.J.,Romers,C.(1968). Tetrahedron, 24, 13-32] = 2 * P = 402.7 Deg. Closest Pucker Descriptor: Envelope on C(11) Conformational Analysis (G.G. Evans & J.A. Boeyens, Acta Cryst. (1989), B45, 581-590) Coefficients of Primitive and Normalised Forms M Primitive Coefficient Angular Value ------------------------------------------- CosForm 2 0.374 0.837 2.0 SinForm 0.073 0.163 3.0 "c2 " PLATON-GEOMETRY Page 34 ==================================================================================================================================== Analysis of Ring Substituents ============================= Bond Distance Angle with C&P Plane Normal --------------------------------------------------------------- C(8) - C(7) 1.533(7) 8.0(4) Ax C(8) - C(9) 1.526(8) 61.3(4) Eq C(12) - C(13) 1.511(11) 8.3(5) Ax C(16) - C(20) 1.511(11) 83.2(5) Eq C(11) - H(11A) 0.97 3.6(3) Ax C(11) - H(11B) 0.97 67.2(3) Eq C(12) - H(12) 0.98 61.9(3) Eq C(15) - H(15) 0.93 81.3(3) Eq "c2 " PLATON-GEOMETRY Page 35 ==================================================================================================================================== 6-Membered Ring ( 2) C(1) --> C(2) --> C(3) --> C(4) --> C(5) --> C(6) --> ------------------------------------------------------------------------------------------------------------------------------------ sp3 sp3 sp3 sp3 sp3 sp3 Dev. (Ang) 0.233(6) -0.243(6) 0.233(6) -0.213(5) 0.203(6) -0.213(5) Cs(I)-Asym-Par (Deg) 4.7(5) 0.4(4) 5.1(5) 4.7(5) 0.4(4) 5.1(5) C2(I)-Asym-Par (Deg) 106.9(5) 107.0(5) 106.8(5) 106.9(5) 107.0(5) 106.8(5) Ring Bond Angle(Deg) 113.3(4) 111.8(4) 113.4(4) 107.5(4) 117.6(4) 108.0(4) Tors(I-J) (Deg) -57.3(6) 57.4(6) -51.6(5) 50.8(6) -51.1(5) 52.2(5) Cs(I-J)-Asym-Par (Deg) 106.2(5) 106.0(6) 108.3(6) 106.2(5) 106.0(6) 108.3(6) C2(I-J)-Asym-Par (Deg) 3.7(6) 4.2(6) 6.4(6) 3.7(6) 4.2(6) 6.4(6) Ring Bond Distance (Ang) 1.502(8) 1.545(7) 1.534(7) 1.556(7) 1.573(7) 1.533(8) Weighted Average Ring Bond Distance = 1.5424( 30, 95) Ang. - NOTE: 1st esd. Internal, 2nd esd External. Weighted Average Abs. Torsion Angl. = 53.08( 22,119) Deg. see: e.g. Domenicano et al., Acta Cryst.(1975), B31, 221-234. Cremer & Pople Puckering Parameters [D. Cremer & J.A. Pople, J.Amer.Chem.Soc., 97, (1975), 1354-1358] ------------------------------------------------------------------------------------------------------------------------------------ Q(2) = 0.035(6) Ang., Phi(2) = 60(9) Deg Q(3) = 0.546(6) Ang. Puckering Amplitude (Q) = 0.547(6) Ang, Theta = 2.2(6) Deg, Phi = 60(9) Deg *** NOTE *** - A Change of the Absolute Configuration Transforms Theta into 180 - Theta and Phi into 180 + Phi. - A Cyclic Forward Shift of the Pivot Atom from At1 to At2 Transforms Theta into 180 - Theta and Phi into Phi + 120. - A Change of the Sense Transforms Theta into 180 - Theta and Phi into 180 - Phi, and Vice Versa. Conformational Analysis (G.G. Evans & J.A. Boeyens, Acta Cryst. (1989), B45, 581-590) Coefficients of Primitive and Normalised Forms M Primitive Coefficient Angular Value ------------------------------------------- CosForm 2 0.035 0.060 4.0 SinForm 0.000 0.000 2.0 3 0.940 1.0 :: Note: This is Very Similar to a C-Form Analysis of Ring Substituents ============================= Bond Distance Angle with C&P Plane Normal --------------------------------------------------------------- C(1) - O(1) 1.432(6) 74.6(3) Eq C(4) - C(7) 1.557(7) 59.2(3) Bi C(4) - C(19) 1.551(6) 9.0(3) Ax C(5) - C(10) 1.533(8) 79.5(3) Eq "c2 " PLATON-GEOMETRY Page 36 ==================================================================================================================================== C(6) - C(17) 1.547(9) 12.5(4) Ax C(6) - C(18) 1.548(8) 58.5(3) Bi C(1) - H(1) 0.98 1.78(17) Ax C(2) - H(2A) 0.97 69.85(17) Eq C(2) - H(2B) 0.97 2.21(17) Ax C(3) - H(3A) 0.97 69.22(17) Eq C(3) - H(3B) 0.97 3.20(17) Ax C(5) - H(5) 0.98 3.30(17) Ax "c2 " PLATON-GEOMETRY Page 37 ==================================================================================================================================== 6-Membered Ring ( 3) C(4) --> C(5) --> C(10) --> C(9) --> C(8) --> C(7) --> ------------------------------------------------------------------------------------------------------------------------------------ sp3 sp3 sp3 sp3 sp3 sp3 Dev. (Ang) 0.243(5) -0.285(6) 0.267(6) -0.208(6) 0.166(6) -0.184(5) Cs(I)-Asym-Par (Deg) 11.2(5) 4.7(5) 6.7(5) 11.2(5) 4.7(5) 6.7(5) C2(I)-Asym-Par (Deg) 108.1(5) 108.6(5) 108.5(5) 108.1(5) 108.6(5) 108.5(5) Ring Bond Angle(Deg) 106.8(4) 110.7(4) 110.3(5) 113.7(5) 111.0(4) 116.8(4) Tors(I-J) (Deg) -57.6(5) 62.8(6) -57.4(7) 48.4(6) -46.8(6) 51.3(5) Cs(I-J)-Asym-Par (Deg) 109.3(6) 107.6(6) 107.9(6) 109.3(6) 107.6(6) 107.9(6) C2(I-J)-Asym-Par (Deg) 11.1(6) 2.1(6) 12.7(6) 11.1(6) 2.1(6) 12.7(6) Ring Bond Distance (Ang) 1.556(7) 1.533(8) 1.495(7) 1.526(8) 1.533(7) 1.557(7) Weighted Average Ring Bond Distance = 1.5337( 30, 97) Ang. - NOTE: 1st esd. Internal, 2nd esd External. Weighted Average Abs. Torsion Angl. = 53.97( 23,245) Deg. see: e.g. Domenicano et al., Acta Cryst.(1975), B31, 221-234. Cremer & Pople Puckering Parameters [D. Cremer & J.A. Pople, J.Amer.Chem.Soc., 97, (1975), 1354-1358] ------------------------------------------------------------------------------------------------------------------------------------ Q(2) = 0.106(6) Ang., Phi(2) = 73(3) Deg Q(3) = 0.552(6) Ang. Puckering Amplitude (Q) = 0.563(6) Ang, Theta = 11.0(6) Deg, Phi = 73(3) Deg *** NOTE *** - A Change of the Absolute Configuration Transforms Theta into 180 - Theta and Phi into 180 + Phi. - A Cyclic Forward Shift of the Pivot Atom from At1 to At2 Transforms Theta into 180 - Theta and Phi into Phi + 120. - A Change of the Sense Transforms Theta into 180 - Theta and Phi into 180 - Phi, and Vice Versa. Conformational Analysis (G.G. Evans & J.A. Boeyens, Acta Cryst. (1989), B45, 581-590) Coefficients of Primitive and Normalised Forms M Primitive Coefficient Angular Value ------------------------------------------- CosForm 2 0.062 0.093 4.0 SinForm 0.047 0.072 6.0 3 0.835 1.0 Analysis of Ring Substituents ============================= Bond Distance Angle with C&P Plane Normal --------------------------------------------------------------- C(4) - C(3) 1.534(7) 62.5(3) Eq C(4) - C(19) 1.551(6) 10.0(3) Ax C(5) - C(6) 1.573(7) 89.3(3) Eq C(8) - C(11) 1.516(8) 19.5(4) Ax "c2 " PLATON-GEOMETRY Page 38 ==================================================================================================================================== C(8) - C(15) 1.519(7) 62.0(3) Eq C(7) - C(14) 1.550(8) 74.8(3) Eq C(5) - H(5) 0.98 13.19(18) Ax C(10) - H(10A) 0.97 72.38(18) Eq C(10) - H(10B) 0.97 1.56(18) Ax C(9) - H(9A) 0.97 67.17(18) Eq C(9) - H(9B) 0.97 5.72(18) Ax C(7) - H(7) 0.98 1.70(18) Ax "c2 " PLATON-GEOMETRY Page 39 ==================================================================================================================================== 6-Membered Ring ( 4) C(7) --> C(8) --> C(11) --> C(12) --> C(13) --> C(14) --> ------------------------------------------------------------------------------------------------------------------------------------ sp3 sp3 sp3 sp3 sp3 sp3 Dev. (Ang) 0.120(5) -0.286(6) 0.388(7) -0.323(7) 0.157(8) -0.055(6) Cs(I)-Asym-Par (Deg) 25.4(6) 29.8(5) 4.4(5) 25.4(6) 29.8(5) 4.4(5) C2(I)-Asym-Par (Deg) 108.4(5) 107.3(5) 111.3(5) 108.4(5) 107.3(5) 111.3(5) Ring Bond Angle(Deg) 109.1(4) 112.9(4) 101.2(5) 109.6(6) 111.1(5) 118.8(5) Tors(I-J) (Deg) -50.7(6) 71.6(6) -73.4(6) 57.1(7) -35.4(8) 31.6(6) Cs(I-J)-Asym-Par (Deg) 106.0(7) 107.9(6) 109.5(7) 106.0(7) 107.9(6) 109.5(7) C2(I-J)-Asym-Par (Deg) 39.0(7) 24.1(6) 14.9(7) 39.0(7) 24.1(6) 14.9(7) Ring Bond Distance (Ang) 1.533(7) 1.516(8) 1.503(10) 1.511(11) 1.524(9) 1.550(8) Weighted Average Ring Bond Distance = 1.5258( 35, 68) Ang. - NOTE: 1st esd. Internal, 2nd esd External. Weighted Average Abs. Torsion Angl. = 54.59( 26,727) Deg. see: e.g. Domenicano et al., Acta Cryst.(1975), B31, 221-234. Cremer & Pople Puckering Parameters [D. Cremer & J.A. Pople, J.Amer.Chem.Soc., 97, (1975), 1354-1358] ------------------------------------------------------------------------------------------------------------------------------------ Q(2) = 0.291(7) Ang., Phi(2) = 127.3(13) Deg Q(3) = 0.543(7) Ang. Puckering Amplitude (Q) = 0.615(7) Ang, Theta = 28.1(7) Deg, Phi = 127.3(13) Deg *** NOTE *** - A Change of the Absolute Configuration Transforms Theta into 180 - Theta and Phi into 180 + Phi. - A Cyclic Forward Shift of the Pivot Atom from At1 to At2 Transforms Theta into 180 - Theta and Phi into Phi + 120. - A Change of the Sense Transforms Theta into 180 - Theta and Phi into 180 - Phi, and Vice Versa. |
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