3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
5.9460 -0.4388 -0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 2.4946 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8718 -1.9422 0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5194 0.9694 0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 -0.7424 0.2229 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2854 0.6493 -0.1749 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7437 0.4775 0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1589 -0.7462 -0.3206 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8391 0.7902 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 1.8360 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 1.7891 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 0.3513 -0.6316 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4700 -1.8497 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 -0.4004 -0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9778 -1.7646 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6903 -1.0542 1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5991 -2.0674 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 0.4761 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -0.9786 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3469 2.1021 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 0.8790 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 0.4880 -2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2263 1.2821 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9397 -2.1554 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 -0.9273 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4492 0.4826 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 0.7017 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 -0.6221 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 2.7842 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 1.8848 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 2.6517 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0556 1.9322 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 -1.7894 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 -2.8468 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4564 -0.2684 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2441 -2.0236 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 -2.5355 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 -1.6919 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5873 -1.6031 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 -0.1555 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0353 -2.9941 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3832 -0.4943 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1710 0.7518 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 1.2163 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 2.9921 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4423 2.1425 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 2.1808 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1266 -0.0666 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 1.1553 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 1.6416 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 -0.2548 -2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 0.3608 -2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 1.4837 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4013 -3.1331 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3399 -1.1553 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3924 -2.7819 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 55 1 0 0 0 0
2 23 2 0 0 0 0
3 25 1 0 0 0 0
3 56 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 24 2 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 45 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 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-dione
4.2 InChl
InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1
4.3 InChlKey
KIAKLFLISZCITK-PPAUHQMUSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C(C(=O)C(=O)C43C)O)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C(C(=O)C(=O)[C@]43C)O)C)(C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白毛藤 |
Herba Solani Lyrati |
- |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 赤芍 |
Red Peony root |
Radix Paeoniae Rubra |
7. 相关靶点
8. 相关疾病
