3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.9600 -2.7449 -0.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7842 -1.2570 -0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1678 0.0490 0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0220 0.7879 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 -0.5029 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 0.0156 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 1.0320 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7783 0.2929 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 -0.7522 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 0.2206 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 -1.6052 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 1.8278 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 1.5790 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5394 -0.4862 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2891 1.1209 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9207 -0.2927 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0982 1.1274 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6817 -1.2844 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 1.3142 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4863 0.6077 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7927 -1.0494 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7746 2.0390 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2388 -1.7625 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 2.8374 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4636 -1.9896 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9468 2.4226 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 -1.1886 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 1.6772 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1374 0.7805 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9349 1.5539 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0178 1.9167 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 -1.3112 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4081 -1.6402 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3194 -1.9913 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 2.0138 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 0.7658 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2866 -1.2128 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7157 -0.5005 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 -2.0211 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 22 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(dimethylamino)-3-(3-methylphenyl)-2H-isoquinolin-1-one
4.2 InChl
InChI=1S/C18H18N2O/c1-12-5-4-6-14(9-12)17-10-13-7-8-15(20(2)3)11-16(13)18(21)19-17/h4-11H,1-3H3,(H,19,21)
4.3 InChlKey
DEXBOAHZFOXQHM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C2=CC3=C(C=C(C=C3)N(C)C)C(=O)N2
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
