3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-0.1091 -1.9476 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2545 0.3190 1.9043 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 0.4039 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4576 -0.4285 1.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8869 -2.1195 0.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 1.0765 -0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0353 1.2059 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0304 -0.2400 0.1798 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9616 0.0274 -0.1677 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5362 -0.3920 -0.2797 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1182 -1.4893 -0.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3426 -1.2532 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 0.5199 0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2967 0.8857 0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8635 2.4364 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2254 2.3097 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3116 2.0354 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 2.1693 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 -1.6162 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1735 -0.1246 -1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6716 -0.5648 -1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 0.8347 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6930 -1.7279 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5131 -0.1968 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3954 -0.4357 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 -1.6877 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 1.0377 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 1.2272 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0687 -0.1093 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5025 -2.3112 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3520 -1.2019 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -2.1304 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1683 0.9385 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5525 3.3209 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7784 2.6779 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 3.2021 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 2.4898 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 2.3005 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6562 2.6103 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 3.0418 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8056 2.1902 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0030 -1.5497 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -2.5488 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 -1.0530 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 -0.1463 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 0.6945 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 -1.5661 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7028 -0.4409 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 0.1544 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0638 0.8925 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2895 1.6853 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0963 -2.5250 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9248 -1.9825 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 -2.7078 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0177 0.7809 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 -2.2299 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 -1.9421 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3662 -1.9878 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 54 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 24 2 0 0 0 0
4 25 2 0 0 0 0
5 26 1 0 0 0 0
5 58 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 30 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 24 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 33 1 0 0 0 0
15 17 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
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14-,15-,16-,18+,19-,20-,21-/m0/s1
4.3 InChlKey
ACSFOIGNUQUIGE-SERXDUEGSA-N
4.4 Canonical SMILES
CC12CCC(=O)CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
4.5 lsomeric SMILES
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)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
7. 相关靶点
8. 相关疾病
