3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
3.4582 1.2550 -2.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 2.9055 0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0439 -0.9933 -1.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9774 0.3646 -0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2161 -0.8950 0.5311 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5419 0.2580 -0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7405 -2.1560 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9217 -1.0738 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 -2.2901 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5063 1.6347 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2905 -0.6633 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3445 -1.1213 2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0732 1.3965 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 0.3903 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 0.6325 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 1.8116 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1717 -1.7343 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 0.8429 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 -0.2339 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 -1.5217 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5130 -0.0075 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8710 1.3586 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2998 -0.1599 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6123 0.4632 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -2.1386 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3260 -3.0695 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0106 -1.2109 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6317 -1.0718 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6304 -2.4505 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5400 -3.1838 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 2.5223 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 1.6436 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0094 -0.2583 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 -1.9677 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 -1.3606 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1609 1.3359 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8530 2.3916 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 1.3350 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 -0.4216 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3797 0.3761 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 -2.7606 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 1.8518 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1734 -2.3843 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0791 0.7920 -2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9321 1.3933 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6807 2.2006 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3062 1.5143 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3754 -0.0265 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9708 0.5667 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1722 -1.1655 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0073 -0.8714 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 44 1 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 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 16 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 2 0 0 0 0
11 17 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 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
4.2 InChl
InChI=1S/C20H28O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,17,21,23H,5,8-9,11-12H2,1-4H3/t17-,19-,20+/m0/s1
4.3 InChlKey
DNAMQWAMMWRLBC-YSIASYRMSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)C)CO
4.5 lsomeric SMILES
C[C@]1(CCC[C@]2([C@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)C)CO
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
