3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
3.2592 -0.1129 -2.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 2.0642 1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 1.8178 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6677 0.0386 0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9079 0.0375 -1.6016 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 0.1821 0.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2320 -1.0424 -0.1471 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1361 -0.9523 0.5461 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8911 0.3157 0.0121 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4127 -0.2715 -0.6470 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4094 1.4198 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 1.6036 0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1414 -2.2256 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 0.4252 0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5356 -1.7737 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9518 -2.2331 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 0.3860 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3654 -2.1391 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 -0.9114 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 0.6983 2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 0.5089 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 1.5772 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1930 -1.0294 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 1.4663 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8618 0.1501 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -1.1020 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 -0.8655 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 0.1524 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 1.3376 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 2.3227 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4898 2.4057 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8238 -3.1384 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 -2.4400 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 -1.9830 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 -2.3527 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4498 -3.0938 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0024 -2.4349 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9964 1.3387 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 0.3954 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1314 -0.3990 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3368 -2.1045 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 -3.0531 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1629 1.7351 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 0.5299 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 0.0533 2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 2.5777 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 0.8366 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 2.8896 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 -1.9938 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7066 2.3345 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2853 2.3469 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 47 1 0 0 0 0
2 12 1 0 0 0 0
2 48 1 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 21 2 0 0 0 0
5 25 2 0 0 0 0
6 7 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 13 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
4.2 InChl
InChI=1S/C20H26O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-16,22,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,18-,19-,20-/m0/s1
4.3 InChlKey
MCKJPJYRCPANCC-XLXYOEISSA-N
4.4 Canonical SMILES
CC12CC(C3C(C1CCC2(C(=O)O)O)CCC4=CC(=O)C=CC34C)O
4.5 lsomeric SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)O)O)CCC4=CC(=O)C=C[C@]34C)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
7. 相关靶点
8. 相关疾病
