3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-1.7991 2.7183 1.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 -1.9551 1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5112 -0.4105 -0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4347 -1.2812 -1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3694 0.6651 -1.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 0.8824 -0.2418 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2513 1.0818 0.3201 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7879 -0.4220 0.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2100 -0.0892 0.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2038 -0.7443 -0.3097 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8776 0.5587 -0.8686 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5045 0.4830 0.6553 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0894 2.0970 0.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0402 2.3053 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8226 -1.6340 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 1.7546 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 1.9680 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 -1.2760 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0835 -1.4003 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3876 0.4146 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8046 -0.2197 0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3868 -0.4456 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 -1.7347 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5544 -1.5450 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1548 -0.2034 0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0009 0.4993 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7323 -1.6973 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3457 -0.1819 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6980 -0.1878 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 0.7697 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 1.1637 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9601 -0.1914 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 0.7926 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4056 0.4566 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8939 2.8548 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 3.2229 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9427 2.4616 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 -2.1103 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 -2.3905 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1368 2.6408 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 1.5611 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 2.1571 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8492 2.6065 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0327 -0.7998 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6844 -2.3879 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8283 1.3882 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5454 -0.1944 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 -0.1760 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 0.3603 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 -1.3494 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 -0.6499 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3475 -1.3783 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7759 -2.7328 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 -1.8665 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6792 -2.2745 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1108 -1.9595 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1574 0.4767 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9463 2.0620 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0629 1.5351 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8485 0.5477 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -2.2533 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6594 -2.2155 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6045 -1.8210 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5217 -1.0108 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1378 0.3757 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3671 -1.1984 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6633 -1.2939 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 58 1 0 0 0 0
2 18 2 0 0 0 0
3 25 1 0 0 0 0
3 64 1 0 0 0 0
4 29 1 0 0 0 0
4 67 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1
4.3 InChlKey
MIHNUBCEFJLAGN-MTUXEBOFSA-N
4.4 Canonical SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)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
