3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.8858 3.1094 -0.6489 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1349 -0.0253 0.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8323 1.2353 -0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 -0.8511 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4594 0.4618 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7511 -0.2992 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8385 0.7283 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2388 -0.0331 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 -1.0961 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 -1.8736 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 -0.2252 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 -1.5974 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5023 1.4516 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 0.4641 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8682 0.2788 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 -1.0998 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6183 1.3227 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0905 -1.0871 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4337 -0.5959 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6170 -1.2848 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7424 1.0166 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 1.7420 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7655 -2.0980 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 -2.8945 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 -2.4304 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 1.1468 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6169 -1.6424 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7121 1.3723 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3320 1.6879 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2457 2.0099 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1216 -0.7170 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 -1.5324 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0226 -1.8661 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5093 -0.7473 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0575 -1.9643 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6629 0.4602 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 1.1660 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0101 1.9942 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 8 2 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 13 2 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 25 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-chloro-N,N-dimethyl-3-(3-methylphenyl)isoquinolin-7-amine
4.2 InChl
InChI=1S/C18H17ClN2/c1-12-5-4-6-14(9-12)17-10-13-7-8-15(21(2)3)11-16(13)18(19)20-17/h4-11H,1-3H3
4.3 InChlKey
VYAWDLYAPGCDAT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C2=NC(=C3C=C(C=CC3=C2)N(C)C)Cl
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
