3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-3.0414 0.0852 1.3429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 0.6746 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7750 0.1371 1.3168 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2869 -0.4549 1.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5464 0.6990 -0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7409 -0.6235 -0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7143 -0.4827 -0.8559 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4052 0.5965 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8602 1.7661 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9517 0.2147 -0.0692 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9415 0.6889 -0.2800 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6306 1.9373 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 -1.6659 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0238 -1.1833 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 1.2156 -2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 -1.7721 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5776 -0.7006 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 1.7240 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7767 -1.8797 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 1.1260 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0943 1.0898 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1052 1.7130 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 -0.8365 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1272 -1.9260 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 0.3251 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4262 -3.2417 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 2.4965 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 -0.4999 1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8936 -1.2223 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 -0.8906 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 -0.1722 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 0.2532 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 1.4928 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3559 2.7370 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7279 2.4042 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 2.6437 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 -2.6708 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 -1.6665 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 1.3714 -2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 0.5285 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 2.1812 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 -2.6649 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 1.5204 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2512 2.7399 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2823 1.1404 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 0.4514 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 2.1327 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4780 2.3561 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4978 2.0964 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 -1.8027 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 -1.6282 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 -2.9208 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3172 -3.2403 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 -4.0151 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 -3.5496 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7560 2.5338 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5177 3.1555 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1488 2.8569 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5423 -0.5131 3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 -2.0003 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8098 -1.6951 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 28 1 0 0 0 0
2 21 2 0 0 0 0
3 25 2 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 24 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 23 2 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 26 1 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 27 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1
4.3 InChlKey
UDKABVSQKJNZBH-DWNQPYOZSA-N
4.4 Canonical SMILES
CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C
4.5 lsomeric SMILES
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
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
