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
-7.0816 1.8291 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2620 2.8239 -1.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7018 1.0628 -1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -1.1059 0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5891 0.2901 0.5012 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1693 0.3844 0.7118 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5459 -0.8862 -0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8475 -0.2087 -0.5781 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8745 -1.7092 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 -0.0777 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3831 -1.6608 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3975 0.0304 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 -0.1460 0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4864 -1.5325 0.2802 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7533 0.9054 1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2334 -2.2594 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5625 1.8896 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 -2.1780 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 -2.1138 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 0.7044 1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6820 1.5529 -0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6415 -0.3048 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 2.1527 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 -0.0833 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 0.9868 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9889 -1.3993 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0419 1.1268 0.1774 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6747 -0.2222 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2560 -0.8207 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8452 -0.3612 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 -2.4585 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 2.1531 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7737 1.6355 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4177 0.9551 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 0.3673 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 -2.7483 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7135 -1.1708 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 -2.0827 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6528 -2.3214 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 0.0462 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0376 0.5005 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9369 1.9852 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -2.7359 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -2.9556 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0690 2.4532 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2001 2.3158 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1299 -3.1920 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9512 -1.6261 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8045 -3.1337 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3078 -1.8596 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0014 -2.1885 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3250 1.2540 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2783 2.1015 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 -0.2432 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5380 0.1569 2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8872 -1.3591 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 1.7974 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2344 3.2374 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1077 0.8881 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 0.1269 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 -0.6378 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 0.7845 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0214 1.9393 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0943 -1.2656 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5264 -2.3262 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5839 -0.3656 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7525 -0.2534 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9743 -1.8778 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 -0.4901 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3175 -0.7671 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2364 0.1457 -2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7719 -1.4393 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8909 -0.0945 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7191 -3.4749 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -2.0922 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3649 -2.5246 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3157 2.3051 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 3.1321 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7754 1.8230 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4457 1.6948 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7253 3.1720 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 80 1 0 0 0 0
2 33 1 0 0 0 0
2 81 1 0 0 0 0
3 33 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 17 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 20 2 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 21 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 25 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 23 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 52 1 0 0 0 0
21 23 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 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
JZFSMVXQUWRSIW-FWXFQHTDSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 东北雷公藤 |
Radix Tripterygii regeli |
- |
| 海松子 |
Korean Pine Seed |
Pinus koraiensis |
| 火麻仁 |
Hemp Seed |
Semen Canbis;Fructus Canbis |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
7. 相关靶点
8. 相关疾病
