3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
0.5512 -2.6298 -0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -2.3411 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4584 -0.4332 0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6440 3.5121 -0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 2.2925 0.1939 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8309 1.0465 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 2.1198 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2335 1.1701 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 -0.2257 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 2.5300 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 3.6578 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0403 0.8380 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 -0.3093 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0371 -1.3578 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0235 0.0210 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -1.2358 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 0.7863 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 -1.4806 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0986 -0.3901 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3597 -1.5200 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3441 -3.1224 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6617 -2.9283 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 2.4105 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1581 2.0832 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9972 2.9790 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 2.5445 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2176 2.7056 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 4.3213 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 3.6678 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 4.6200 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1055 0.1077 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0162 1.6724 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4602 -2.3827 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 -2.4380 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1804 -4.0793 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2697 -2.4323 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3016 -3.2885 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 0.4385 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2734 -3.8020 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2725 -2.2191 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 -3.2546 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
4.2 InChl
InChI=1S/C18H19NO3/c1-21-15-9-10-5-6-19-14-8-11-7-12(20)3-4-13(11)17(16(10)14)18(15)22-2/h3-4,7,9,14,19-20H,5-6,8H2,1-2H3/t14-/m0/s1
4.3 InChlKey
WQYRUUGIYJHJNM-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=C(C2=C3[C@H](CC4=C2C=CC(=C4)O)NCCC3=C1)OC
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
