3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-5.2024 -0.2308 0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6209 -1.1651 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5551 0.6557 0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0476 -0.7566 -0.4093 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1129 0.8825 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8252 -1.8425 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7783 -0.3091 0.8442 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7600 1.7659 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3400 -1.6751 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 -0.8504 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 1.7014 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2205 -1.0246 -1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 0.3103 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4347 2.1664 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 1.1048 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1177 -2.1008 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 0.1953 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 1.4152 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 -1.0508 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4986 -2.1994 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5752 1.4569 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2432 1.5507 1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 0.7174 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5086 -1.8261 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 -2.8468 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 -0.2522 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1301 2.7630 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 1.6831 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7157 -1.8463 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8124 -2.4561 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 2.1972 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2476 2.2811 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 -1.0285 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 -0.3003 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8224 -2.0115 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 3.0741 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5132 2.2765 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 2.1405 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 1.4974 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1734 1.8339 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 0.1864 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 -3.0269 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4906 -0.4494 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 2.3402 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 -3.1832 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3574 0.6987 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0800 2.4300 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 1.3282 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 1.4823 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7319 2.5294 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 0.8002 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 -2.1065 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 43 1 0 0 0 0
2 19 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 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
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 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 20 2 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,10aR)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
4.2 InChl
InChI=1S/C20H30O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16-17,21-22H,6,9-11H2,1-5H3/t16-,17-,20+/m0/s1
4.3 InChlKey
NORGIWDZGWMMGU-ABSDTBQOSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=CC2=C1CCC3C2(CCC(C3(C)C)O)C)O
4.5 lsomeric SMILES
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)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
