3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-0.2276 0.5997 3.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 -0.8538 -1.6393 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 -3.0583 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 1.1177 -0.6973 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5476 0.3056 0.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6223 -1.2609 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1982 1.0591 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0772 0.6380 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 -1.5724 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1513 0.7113 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 -0.8671 -2.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2781 0.8487 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 0.6544 0.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7646 1.3286 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 2.6209 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 0.7911 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 1.6041 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 0.6945 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 -1.8517 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 -2.0331 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 -0.8027 -0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1235 1.0499 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 -1.7236 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 0.6484 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4677 1.1347 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 0.9436 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9578 -1.2686 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8834 -2.6537 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6240 0.0610 2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 1.7280 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2733 -1.1160 -3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 -1.2189 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 0.4728 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 2.1984 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1819 2.7494 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6322 3.1932 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 3.0931 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 1.7416 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9187 0.0282 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 1.5618 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2714 2.6402 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6087 -1.7932 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 -2.9104 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7326 -1.3276 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 -1.9311 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4695 -1.7169 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4747 -3.1069 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 -1.1490 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8516 0.9066 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4691 0.4964 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1614 2.1119 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 -1.5544 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 -1.7039 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6174 -1.7792 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 -3.6379 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 21 1 0 0 0 0
2 54 1 0 0 0 0
3 23 1 0 0 0 0
3 55 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 18 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 16 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 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
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 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 23 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,7S)-7-(1,2-dihydroxyethyl)-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
4.2 InChl
InChI=1S/C20H32O3/c1-18(2)7-5-8-20(4)14-6-9-19(3,17(23)12-21)11-13(14)15(22)10-16(18)20/h16-17,21,23H,5-12H2,1-4H3/t16?,17?,19-,20+/m0/s1
4.3 InChlKey
VHQSTIAIPGOSMC-ZYKFHVCXSA-N
4.4 Canonical SMILES
C[C@@]1(CCC2=C(C1)C(=O)CC3[C@@]2(CCCC3(C)C)C)C(CO)O
4.5 lsomeric SMILES
-
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
