3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-1.7397 -2.4130 -0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 -1.3060 -1.7624 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 -1.2472 -0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 2.4758 -0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4039 1.8078 -0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5857 0.5690 0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 -1.1887 -0.0044 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1460 0.0045 -0.4781 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2803 -1.0664 -0.3545 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8691 0.3258 0.0182 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4521 -0.2567 0.3497 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4694 1.3551 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4098 0.4921 -0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0094 1.4670 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -1.2513 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -0.7855 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 -2.1808 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 -0.0223 -1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 -0.7885 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9797 1.6425 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 -1.9548 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6466 0.8576 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3541 0.9364 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 -0.6901 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 1.7640 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 0.4412 0.9044 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1960 1.0123 1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 0.3966 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4922 1.4708 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3783 2.4352 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 1.5164 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 -0.5941 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 -2.2637 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6017 -1.6218 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9759 -0.0281 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 -3.1407 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 -2.2951 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 -1.0207 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2998 0.6509 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6299 0.2993 -2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6719 1.4863 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5567 2.6071 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 -2.8195 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 -3.1577 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1739 1.8091 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7097 0.9760 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 0.0910 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1489 -0.5143 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1613 -1.6275 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0660 -0.5403 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 2.1119 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8201 2.5391 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 0.1895 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6352 -0.8829 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 3.2826 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6166 1.4246 2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0460 1.6755 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5999 0.0297 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8749 1.2898 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 44 1 0 0 0 0
2 9 1 0 0 0 0
2 48 1 0 0 0 0
3 11 1 0 0 0 0
3 54 1 0 0 0 0
4 12 1 0 0 0 0
4 55 1 0 0 0 0
5 23 2 0 0 0 0
6 26 1 0 0 0 0
6 59 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,12,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
4.2 InChl
InChI=1S/C21H32O6/c1-12(22)19(25)8-9-21(27)18(19,3)16(24)11-15-17(2)6-5-14(23)10-13(17)4-7-20(15,21)26/h4,14-16,23-27H,5-11H2,1-3H3/t14-,15+,16+,17-,18+,19+,20-,21+/m0/s1
4.3 InChlKey
ATMZVVNNICECKQ-MNSFQJRNSA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)O)C)O)O
4.5 lsomeric SMILES
CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)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 |
| 白首乌 |
Bunge Swallowwort Equivalent plant: Cynanchum auri |
Cynanchum bungei |
| 萝藦 |
Japanese Metaplexis |
Metaplexis japonica |
| 肉红马利筋 |
Incarnate Milkweed |
Asclepias incarnata |
| 盐地风毛菊 |
Saline Saussurea |
Saussurea salsa |
7. 相关靶点
8. 相关疾病
