3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
5.3565 0.7485 -0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5882 2.9157 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 1.5567 -1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3614 -0.9015 -1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9367 -1.0182 0.4464 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7960 0.2342 0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3480 0.0291 0.1975 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3763 -2.2049 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 -1.4403 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 -2.1414 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 1.4896 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5592 -0.7016 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 -1.4313 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 0.5161 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0502 0.6167 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1492 1.7687 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 0.8676 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 -1.7447 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4169 0.8760 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 -0.1738 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8545 -1.4845 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 0.1074 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0759 1.4514 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5240 0.0646 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 0.4016 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 -2.2723 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2419 -3.1553 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 -1.9967 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7774 -1.5264 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1664 -3.1593 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 -1.6211 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8721 2.3601 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 1.4204 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 -1.7141 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 -0.6312 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4495 -2.2988 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 1.6086 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 0.1012 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0202 0.2168 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1759 -2.7839 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7680 1.9028 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5329 -2.3258 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8020 1.2832 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1408 1.5198 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8314 2.3195 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5275 1.5295 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5962 0.2384 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1441 0.8154 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 -0.9214 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3193 -0.7383 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 43 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 50 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20-/m1/s1
4.3 InChlKey
MXPXAZNVQUWDFH-NSISKUIASA-N
4.4 Canonical SMILES
CC12CCCC(C1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)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
