3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
5.4529 1.6127 1.3573 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5153 -0.7758 1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -2.8387 0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0472 -0.4635 -0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 1.0337 -0.4493 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3982 -0.3710 -0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8435 0.9046 0.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8840 -0.2386 -0.8563 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6999 -0.2687 -0.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7396 0.9681 -0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5780 -1.4220 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 2.0478 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8713 -1.5778 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 2.2489 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 -0.4636 0.3768 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6675 2.2084 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7177 -1.5524 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 1.5894 -1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 -0.8904 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 0.5868 1.0017 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2106 0.0242 -2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 2.0642 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7875 0.8237 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4985 -1.9013 0.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7809 1.3799 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -1.7041 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3141 -0.7015 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1372 0.8580 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1426 -1.6904 0.7209 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3830 -3.1251 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8786 -0.4390 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0138 2.0735 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 0.6788 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7385 -0.0222 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 -1.1900 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0381 -2.4127 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9693 3.0350 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 1.7557 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 -2.0485 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 -2.3107 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3892 2.8642 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 2.8985 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 -0.6602 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 2.5212 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1086 3.0344 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -2.4047 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4404 -1.4533 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0802 2.4884 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6947 1.8781 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 0.8689 -2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4327 -0.8848 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 -1.9324 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 -0.3089 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8736 0.4604 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 0.9071 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7972 -0.8093 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 0.1555 -2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7169 2.0328 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 2.9856 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8268 -2.1430 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2844 1.6167 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 2.2724 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5075 0.5867 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 -2.6224 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 -1.7762 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0275 -1.6955 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 -2.9357 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -3.9882 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9256 -3.3973 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8376 1.3758 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2737 2.4415 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5517 2.8871 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9434 1.8391 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7056 -2.8372 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 70 1 0 0 0 0
2 27 2 0 0 0 0
3 29 1 0 0 0 0
3 74 1 0 0 0 0
4 31 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
15 43 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 27 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 28 2 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4S,4aR,6aS,6aR,6bS,11S,12aS,14aS,14bS)-4,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
4.2 InChl
InChI=1S/C28H42O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h15,18-21,24,29,32H,7-14H2,1-6H3/t15-,18-,19+,20+,21-,24-,25+,26-,27-,28+/m1/s1
4.3 InChlKey
UUGCGHAFZPEHIC-OIOGIDCRSA-N
4.4 Canonical SMILES
CC1CC2C(CCC3(C2(CCC4(C3CCC5=C(C(=O)C(CC54)O)C)C)C)C)(C(C1=O)O)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CCC5=C(C(=O)[C@H](C[C@H]54)O)C)C)C)C)([C@@H](C1=O)O)C
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 |
- |
| 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
