3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-7.2913 1.6576 -0.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3670 -2.6171 -0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9504 3.4145 -0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1060 1.9844 -1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 -0.9936 -0.0054 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7460 0.3424 0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3268 0.3362 0.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4494 -0.6498 -0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9611 -0.2090 -0.6288 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9116 -1.5932 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 0.0391 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 -1.6194 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -0.0441 0.7843 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5187 -0.0392 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 -1.4351 0.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1772 -1.9353 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 0.9482 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 1.8083 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7083 -1.8542 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 -2.0649 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 0.7494 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8791 1.4521 -0.5077 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7659 -0.4660 1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 0.3605 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3125 2.0003 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 1.1349 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8578 -1.3984 0.3450 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9132 1.1311 0.0363 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4345 -0.2268 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2336 -0.8921 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0819 -0.5237 -2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 -2.4902 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4685 1.5023 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4006 2.1910 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6090 1.0573 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 0.4345 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 -2.6128 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7562 -1.0264 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 -1.9943 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -2.3481 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 0.1007 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 -2.1791 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9137 -2.8095 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 0.5421 2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 2.0277 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 2.4489 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4684 2.1897 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0924 -2.8392 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 -1.1637 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 -1.7644 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0723 -2.2966 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -3.0271 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 1.2322 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4943 2.0529 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0488 -1.4965 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9770 -0.5254 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5981 -0.0036 2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1774 0.0685 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 1.3766 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 0.4319 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8328 1.5859 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5290 3.0761 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 1.1365 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9987 2.0780 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2393 -1.3427 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5316 -0.2587 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 -0.3749 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3060 -0.9628 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8680 -1.9235 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1980 -0.4913 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1445 -0.2781 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5511 -0.0452 -2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9919 -1.6081 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3905 -2.2672 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 -2.5243 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 -3.4959 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 0.7557 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5609 1.5944 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0725 2.4597 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4490 2.6126 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3376 -2.5731 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2578 4.1185 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 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 34 1 0 0 0 0
3 82 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 21 2 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 25 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 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
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 33 1 0 0 0 0
28 34 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
(2S,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-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/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1
4.3 InChlKey
JTBGJQZJEYVBJZ-YLXTXNMFSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)O)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)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 |
- |
7. 相关靶点
8. 相关疾病
