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
-0.3354 2.3144 1.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1567 -0.3873 0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 0.7204 -1.9332 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0106 1.9638 -0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9255 -1.1909 -0.3566 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4016 -1.1648 0.4149 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9117 -0.0933 0.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0851 0.2222 0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4797 0.3158 0.9056 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3793 -0.8814 0.4330 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1158 -0.4478 -0.7937 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3156 -2.3199 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7696 -2.4614 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 1.2685 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6925 -2.2418 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 1.3514 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1647 -1.9896 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 1.6353 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 -0.1779 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 -0.7521 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 0.2539 2.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 1.7954 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 0.1679 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4558 0.5997 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7599 1.4997 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 -1.0133 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1855 -1.3020 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 0.3296 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 -0.8802 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 -0.1422 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 -3.2782 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4209 -2.3309 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 -3.2318 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8127 -2.8909 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1146 1.4305 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 2.0847 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 -3.0446 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5928 -2.4462 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 -2.4029 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 -2.3678 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6758 2.5162 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1645 1.6583 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 -1.1295 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 -0.0570 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 0.6204 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5984 -1.5196 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 -0.8876 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7808 -0.6284 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 0.2270 2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8051 1.1311 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7823 1.8970 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2642 2.6952 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9982 2.2373 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8121 1.3748 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1893 2.8070 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 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 8 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 29 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 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
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 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
(5R,8S,9S,10S,13S,14S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
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/h12,14-16,19,22H,3-11H2,1-2H3/t12-,14+,15+,16?,19-,20+,21+/m1/s1
4.3 InChlKey
ZDUVZJUTJOBJHS-HNEBDTNWSA-N
4.4 Canonical SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4C(=O)CO)C
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
