3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
2.7577 -1.8892 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 -0.2391 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 1.6804 -0.0774 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3737 1.1473 0.2256 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2651 -0.3657 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2863 1.8505 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 -1.1613 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7467 0.8881 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 -0.5308 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0162 -0.9626 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 1.2772 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 -0.1054 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8681 3.0896 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 -2.5455 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 -2.3582 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2101 2.1156 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 -0.5971 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 -3.1405 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6308 0.2464 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4789 1.6002 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 1.3143 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 2.9214 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 1.7434 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 1.3293 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 0.8686 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2218 -0.5161 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4451 -1.1396 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 3.7366 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 3.2585 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 3.4349 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -3.1649 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0097 -2.8871 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 3.1759 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -4.2141 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3417 2.2600 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 -2.1318 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -1.1937 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 36 1 0 0 0 0
2 19 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
4.2 InChl
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
4.3 InChlKey
VMWNQDUVQKEIOC-CYBMUJFWSA-N
4.4 Canonical SMILES
CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)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
