3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-1.6567 -3.0968 0.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9258 0.1820 -0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 0.5507 1.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1251 -0.7804 0.6453 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4034 -0.6857 0.7445 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3004 0.1108 0.8748 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8942 0.4345 -0.2271 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3786 1.6216 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -1.8091 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 0.5412 -0.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1510 1.7759 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3266 -1.2853 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 1.0534 1.4431 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5258 1.0383 2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 -2.0051 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0091 -0.8267 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 1.5924 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9877 0.9219 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 -1.9769 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2246 -0.8786 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 0.5366 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4699 1.6665 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2166 2.4397 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1741 0.3076 -1.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2059 0.2602 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6174 -0.3203 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0596 -0.5308 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0061 0.7585 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1792 -1.5963 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3580 -1.0242 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6849 -0.4550 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 -0.0287 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6098 0.1162 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7185 1.3604 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 2.6114 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 -2.8091 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 -1.8804 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4810 2.2492 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3980 2.4758 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 -1.2483 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0003 -1.9561 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 1.1686 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8993 0.3462 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 2.0119 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 1.1613 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5028 1.3691 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 2.5950 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7362 0.1734 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 1.8828 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0753 1.0198 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -2.9359 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8633 -0.9046 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7789 -1.8095 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4953 1.2574 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9215 -0.3857 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8886 2.3255 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6726 2.1579 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 2.3894 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 3.0184 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4391 3.0343 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9091 0.2804 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5013 -0.4449 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1317 1.1967 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6754 -1.2718 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3282 0.3598 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3987 -0.6669 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0946 -0.8942 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9812 1.0938 -2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4773 0.6025 -3.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5482 1.5648 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1522 -1.2523 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5842 -1.8634 -3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1491 -2.5103 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 24 1 0 0 0 0
2 66 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
4.2 InChl
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
4.3 InChlKey
YIKKMWSQVKJCOP-ABXCMAEBSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)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
