3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
1.8469 -0.1987 1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1234 -2.5816 0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9542 0.0688 0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9449 -1.4799 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 3.3936 -0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 -0.2134 -0.9146 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2243 -0.5330 -0.1677 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0341 0.4192 0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7506 -0.5773 -0.3641 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6427 0.7154 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 1.0790 -0.3321 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5567 -1.7166 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0035 -1.9093 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 -1.3774 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 1.5168 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7564 0.9094 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 -0.5711 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 -1.5514 0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3557 0.0044 -2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 0.7273 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 1.9705 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2342 2.2374 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 -0.2595 1.2174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9459 -0.0729 -1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 -0.8819 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0572 1.3692 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 -1.5925 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0130 -2.6525 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 -2.3724 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5056 -2.6354 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1711 -2.3242 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 -1.2014 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 2.1424 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 2.1722 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 0.7643 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 1.8381 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3353 -1.8906 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1363 -0.9353 -2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 0.4117 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 0.7000 -2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 0.5069 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2516 1.2516 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 2.8372 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 -0.4085 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4145 -0.8513 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 0.2049 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6073 0.7988 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 -0.9234 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6995 -3.3916 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 -0.7070 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 48 1 0 0 0 0
2 18 1 0 0 0 0
2 49 1 0 0 0 0
3 23 1 0 0 0 0
3 50 1 0 0 0 0
4 17 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
10 21 2 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione
4.2 InChl
InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19+/m0/s1
4.3 InChlKey
OMQCWEJQYPUGJG-DTDIXVHCSA-N
4.4 Canonical SMILES
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2=O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2=O)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 |
| 川牛膝 |
root of Medicil cyathula |
Radix Cyathulae |
| 化橘红 |
Pummelo Peel |
Exocarpium Citri grandis |
| 决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
| 灵芝 |
Lucid Ganoderma |
Ganoderma Lucidum seu Japonicum |
| 漏芦 |
Uniflower Swisscentaury Root |
Radix Rhapontici |
| 牛膝 |
root of Twotooth Achyranthes |
Radix Achyranthis bidentatae |
7. 相关靶点
8. 相关疾病
