3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-0.0648 -1.8752 1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2690 0.2890 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2671 -0.3792 -1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1807 -1.9359 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 1.2021 -0.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0574 0.0513 0.0653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2827 1.0773 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9394 -0.2620 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4203 -0.4413 0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4346 -1.2594 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 0.5116 -0.7192 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0020 -1.4916 0.0814 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9377 2.4513 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1673 2.2719 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3494 2.0402 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 0.8346 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 -0.0394 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 2.1379 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 -1.6525 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 -0.6870 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 -0.1597 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5710 -1.7044 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 0.8448 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1710 -0.4147 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9619 -1.4098 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9302 1.1720 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 1.0841 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 -0.1627 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3979 -1.2452 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0638 -2.1086 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 0.3334 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 -2.3526 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5747 3.3164 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 2.7219 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7284 3.2030 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2149 2.3651 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0906 2.3738 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 2.5357 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4966 0.0404 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0348 0.7676 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 -0.9830 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 2.1964 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 2.9971 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7932 -1.6062 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6447 -2.5964 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 -0.5606 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 0.0101 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 -1.7067 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9472 -2.5241 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9025 -1.8771 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0326 -1.0914 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9736 1.7691 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -2.1710 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 -1.1750 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8778 -1.2875 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 51 1 0 0 0 0
2 21 2 0 0 0 0
3 24 2 0 0 0 0
4 25 1 0 0 0 0
4 55 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
4.3 InChlKey
OMFXVFTZEKFJBZ-HJTSIMOOSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)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 |
| 莲生桂子花 |
Bloodflower Milkweed |
Asclepias curassavica |
| 牛肾 |
Ox Kidney |
Bos taurus domesticus, Bubalus bubalis |
7. 相关靶点
8. 相关疾病
