3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
6.7800 -1.5300 -0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 1.1703 -2.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -0.7598 -1.8591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 1.0318 0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2537 -0.3974 0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8356 -0.4675 0.7825 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9045 0.8460 -0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4739 0.3678 -0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4450 1.8681 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9582 1.8214 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 -0.2162 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 0.2157 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1977 -0.2854 0.5773 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9116 1.0980 0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4466 -1.2304 1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2855 -1.9504 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6733 2.1922 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 2.0525 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 1.8109 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3707 -1.3028 -0.6778 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0393 -1.1169 1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 0.0000 2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 -2.1340 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -1.2016 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3690 0.9495 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 -1.5566 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 0.3055 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9586 -0.4316 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8700 0.9195 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4429 0.8671 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 1.7154 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3380 -2.8626 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7171 -1.7886 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 -0.9221 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 -0.0672 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 2.9167 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2678 1.5213 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4127 2.4066 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 2.3356 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5491 -0.7671 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 -0.9512 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 -2.2893 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 -2.3861 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9534 -2.5479 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2146 2.9106 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6215 2.6789 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 3.0531 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3484 1.7604 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 1.8623 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 2.8562 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 1.3751 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 -1.6968 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 -1.8521 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2197 -0.4802 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 1.0731 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 -0.2478 2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3200 -1.9172 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0009 -3.1957 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4606 -0.6990 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0545 -2.1222 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 1.1215 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0166 1.7175 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9711 -0.5928 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0089 -0.4524 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9291 0.9519 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5519 1.9565 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8304 0.4130 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4839 0.6319 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 0.5041 -2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3670 1.9585 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 1.7705 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3841 2.7298 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6082 1.1181 2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 -3.7007 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 -2.7729 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3978 -3.1249 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 -0.8812 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1608 -2.5789 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7704 -2.0894 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9255 -2.4826 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 0.8382 -3.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 80 1 0 0 0 0
2 27 1 0 0 0 0
2 81 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 21 2 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 28 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 32 1 0 0 0 0
26 33 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27+,28-,29+,30+/m0/s1
4.3 InChlKey
QGOSJBZFTWGWDU-GSXZFILMSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C(=O)O)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C(=O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
