3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.2225 3.1402 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 1.3163 -0.3737 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 -1.1858 0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 2.1100 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4055 1.5590 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2419 -0.1124 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6078 0.0817 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 -0.7108 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 1.9474 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8190 -0.5181 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 -2.0874 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 1.1351 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0096 -1.8888 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -2.6723 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6975 0.5031 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 1.0016 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 -0.4047 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 -0.2682 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2579 0.2302 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8936 -0.8483 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9604 -2.3278 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 3.1616 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6504 2.0628 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1158 1.7170 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3412 2.1011 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 -0.1949 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 -0.6849 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6216 0.0812 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9872 -2.7117 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9530 -2.3453 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -3.7397 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 0.6018 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 1.4927 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1398 -0.7612 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 0.1376 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8388 -1.2998 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0490 0.2356 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6737 -1.2074 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2774 -2.0051 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7086 -3.0310 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0172 -2.8774 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 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 19 2 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-dihydro-1H-isoquinolin-2-yl-[4-(dimethylamino)phenyl]methanone
4.2 InChl
InChI=1S/C18H20N2O/c1-19(2)17-9-7-15(8-10-17)18(21)20-12-11-14-5-3-4-6-16(14)13-20/h3-10H,11-13H2,1-2H3
4.3 InChlKey
MFQNJRSFCUSTDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C(=O)N2CCC3=CC=CC=C3C2
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
