3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-0.4225 -2.8191 -0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0735 -3.2448 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7959 0.9039 0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9765 -1.6386 0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 3.0753 -0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 2.0897 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6599 0.6578 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1492 2.2483 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0458 0.4059 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7239 -0.4049 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0303 1.5450 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1629 1.2067 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 2.8918 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7261 -0.0940 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 -1.7171 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 -0.9125 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5990 -1.9674 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 1.5266 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 -1.0323 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 0.5743 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0624 -0.7013 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1048 -3.2749 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5175 0.6817 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 2.2993 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5540 3.2550 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 2.1346 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2547 2.9683 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 1.5974 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 1.3434 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0992 3.7000 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2880 2.9636 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 -1.1164 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8526 2.5241 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 -2.0244 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -3.8585 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 -2.4787 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9984 -3.6409 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6061 -4.1011 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 -1.2326 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1144 1.3052 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4779 -0.3737 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5616 0.9593 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 35 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,9-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10-diol
4.2 InChl
InChI=1S/C18H19NO4/c1-22-15-7-10-5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(16)11(10)8-13(15)20/h6-8,12,19-21H,3-5H2,1-2H3
4.3 InChlKey
URQAEFLEDPPPFX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC3C4=C2C(=C(C=C4CCN3)O)OC)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
