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
-1.3258 -1.3150 -0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7618 -0.6878 2.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0590 -1.4007 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1370 -0.8356 -0.6546 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4150 -0.4566 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9568 -0.5072 -0.7797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9701 0.5576 -0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0328 0.9674 0.0243 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3549 0.4948 -1.0195 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9253 -0.9594 -0.9469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3239 1.9560 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 1.9911 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1378 0.8162 1.1181 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5686 -1.9222 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3857 -0.9083 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9178 -1.9976 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5434 -0.1840 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4106 1.4646 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4145 -1.3386 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 1.4526 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 0.9130 -2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8645 1.0847 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 -0.3339 1.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4789 0.3366 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 1.3156 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 -0.9536 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6856 0.9412 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0271 -0.4909 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7439 -0.2924 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 0.3261 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8052 -1.0156 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1347 2.2884 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 2.6924 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2681 1.8209 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 3.0050 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 1.7712 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -2.6347 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6809 -2.2679 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 -0.6394 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 -1.9922 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 -3.0076 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 -1.8633 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2547 -0.8837 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 0.3748 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3001 1.4753 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0457 2.4970 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5798 -1.4328 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 -2.3329 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 0.7720 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 1.5409 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 2.4392 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 1.9734 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1423 0.7664 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 0.3410 -3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6378 1.7836 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 1.1874 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3409 -0.3711 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0778 -2.2383 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2357 2.3696 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1997 -1.8165 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1208 -1.5913 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4417 1.6720 -0.3959 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-[(3R,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-SIBWXOBNSA-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
