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
1.2293 -0.1870 2.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 -2.1548 1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 -2.3949 -0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 -1.8300 -0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 0.9094 -0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3104 -0.3686 -0.1308 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7404 0.6430 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 -1.3696 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 -0.7820 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 2.0521 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1392 -1.2659 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1898 -0.0401 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 2.4480 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4833 1.6753 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2954 0.8033 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6626 1.2756 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 -1.0256 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -1.0751 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 1.5296 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 0.4936 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 -0.8103 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 0.8036 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 1.7311 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9059 1.4025 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 -2.4634 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 1.2520 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0488 -1.2153 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 -2.4105 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0916 -1.5020 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1188 -0.8016 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3120 2.9374 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 1.8528 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 -2.2435 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 -0.5833 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 2.9882 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1365 3.1406 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 1.5936 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2828 2.7017 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5686 1.5263 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 1.8215 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 0.1144 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3728 0.5976 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 2.5543 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 -0.5933 3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0055 -0.1113 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5773 -2.9287 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3640 2.7245 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9024 1.8629 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4976 1.3076 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 0.7469 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9942 1.5266 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4619 2.3848 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3576 -1.7509 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -2.9234 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5574 -3.2490 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 44 1 0 0 0 0
2 17 2 0 0 0 0
3 18 1 0 0 0 0
3 46 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 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 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 16 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 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
4.2 InChl
InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1
4.3 InChlKey
QQNSARJGBPMQDI-YCRPNKLZSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)OC
4.5 lsomeric SMILES
CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)OC
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
