3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-0.1770 -3.2454 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6932 2.2218 1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5829 0.0113 0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9477 1.6817 -0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0072 -1.8369 0.1505 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4267 -1.4695 -0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6381 0.0666 -0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1617 -1.0473 -0.5568 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0925 0.4664 -0.9583 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1521 -0.2322 -0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5270 0.7488 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6431 -0.1553 -1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7835 -0.1984 0.5977 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5438 -2.1563 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 -1.5763 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9479 -1.7532 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 -1.0932 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3172 2.0059 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 0.3507 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 -2.0029 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3453 0.0441 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 2.5774 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 1.8678 1.4122 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1865 0.2779 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 1.5811 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 -0.4368 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6332 2.0543 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8134 1.2479 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 -1.8945 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 0.4576 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1465 -0.0566 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 1.1737 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 1.6148 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 0.4621 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3175 -0.7950 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 0.6811 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4608 -3.2451 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -1.9408 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 -0.7842 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0044 -2.4644 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -2.2077 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 -2.1840 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2816 -1.9621 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 -0.5503 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 2.5398 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2749 2.2465 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 0.0967 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0294 -0.1150 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6760 -2.6560 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0138 -1.4528 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 -2.6476 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3981 0.1898 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 -1.0061 -2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7593 0.6406 -3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 3.6454 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 2.5041 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 2.2134 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 -3.7319 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 2.1828 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2873 -1.4266 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7684 3.1895 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8009 3.0344 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 58 1 0 0 0 0
2 23 1 0 0 0 0
2 61 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
4.2 InChl
InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
4.3 InChlKey
QEEBRPGZBVVINN-BMPKRDENSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)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
