3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.6751 -0.4300 2.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5217 1.1787 0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5710 -1.1502 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 -0.6832 0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7446 0.6530 -0.0201 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1011 -0.5686 -0.1907 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0857 1.2943 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 -1.8466 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3152 0.1322 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5772 1.4581 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 0.4181 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4916 -2.1049 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0885 1.6433 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 -0.8731 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8217 -1.9335 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 0.1735 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 1.5133 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7420 -1.0412 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 1.3363 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5965 0.0566 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0370 -0.1364 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9374 0.9103 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5044 -0.9443 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6158 2.2820 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 0.6867 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 -2.7799 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8294 -1.6324 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9708 -0.5231 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 0.3057 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 1.8577 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.2071 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 -2.4775 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 -2.8914 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 1.9313 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 1.2106 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 2.5877 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9119 -1.8104 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 -2.5101 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5912 -2.5454 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 2.5332 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1523 -2.0491 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 2.2175 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 0.0384 2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2348 1.6499 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4274 1.3974 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8274 0.4162 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 43 1 0 0 0 0
2 16 2 0 0 0 0
3 21 2 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 23 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 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 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 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 14 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 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 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C19H24O3/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22)
4.3 InChlKey
VUSNLFYUMKLEAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C
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
