3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
1.1713 3.1216 -0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 0.7273 1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 1.6503 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2730 0.2511 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0567 -0.9671 -0.2226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0990 0.1663 0.0952 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2913 -0.5974 0.5337 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5950 -0.1294 -0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6057 -2.3149 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5879 1.5186 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 -1.5354 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0199 -2.6272 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 0.8063 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 1.9029 0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2219 -1.1130 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 -1.6796 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 0.0570 -1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4355 0.8521 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7463 -1.2033 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 1.0733 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1244 0.0407 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 0.2537 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 -0.5574 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 -3.1436 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -2.3005 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4781 1.5123 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 2.3124 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 -1.5690 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 -1.7922 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 -2.7674 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 -3.5799 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 2.1187 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8160 -2.0074 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6841 -1.2258 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 -0.2596 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 -1.9792 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -2.5788 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0905 0.0039 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6891 1.0294 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 -0.7190 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4944 -1.9790 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7509 -0.9813 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4242 2.0647 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 3.7919 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 1.3560 2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 44 1 0 0 0 0
2 18 1 0 0 0 0
2 45 1 0 0 0 0
3 18 2 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 20 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aR,4bR,9S,10aR)-9-hydroxy-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C17H24O4/c1-16-6-3-7-17(2,15(20)21)14(16)9-13(19)11-8-10(18)4-5-12(11)16/h8,12-14,19H,3-7,9H2,1-2H3,(H,20,21)/t12-,13-,14+,16+,17+/m0/s1
4.3 InChlKey
UQDRWSKYMXNNHX-AZGDMVHKSA-N
4.4 Canonical SMILES
C[C@]12CCC[C@@]([C@@H]1C[C@@H](C3=CC(=O)CC[C@H]23)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
