3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
3.1311 -0.5839 -2.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9416 1.1439 -0.7681 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5191 -0.2093 -0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 -0.6992 -0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1584 0.6400 -0.0491 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5235 -0.5352 0.2650 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4684 1.4001 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 -1.8021 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 0.2812 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 1.6028 1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3706 0.3861 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5129 1.5327 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 -2.1243 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 -0.9073 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -1.8832 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 0.1198 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 1.4691 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 -1.0948 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6556 1.2743 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1745 -0.0107 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9559 -1.0519 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0332 0.8591 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0131 2.3866 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 -1.4975 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -2.7346 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 0.4826 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 -0.3063 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3805 2.2964 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 2.0887 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5597 1.8302 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2861 1.0151 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 2.4741 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5301 -2.8620 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9458 -2.5830 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0486 -2.5706 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3454 -1.7450 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 -2.3848 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9124 2.4939 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 -2.1037 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3174 2.1332 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 -0.1720 -2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6992 -1.1637 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 41 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 42 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 21 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 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 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
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h5-6,10,14,18H,3-4,7-9H2,1-2H3,(H,19,20)
4.3 InChlKey
DWHTYLMRWXUGJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC3=C2C=CC(=C3)O)(C)C(=O)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
