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
0.8178 -2.3256 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4752 2.2909 -0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 -0.0231 -0.4919 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8392 -0.5543 0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 -2.9710 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5396 0.3511 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 -0.9531 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6115 -0.2148 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 1.4725 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 -1.1758 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9264 0.5414 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7506 1.2983 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 -0.3351 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 -2.0550 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 2.7638 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 -0.5724 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 -1.8614 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 1.8412 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 2.9442 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5400 -1.1669 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4856 0.7050 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 0.6305 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 -1.1164 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0426 -1.1932 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 0.5380 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5293 -3.0665 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 3.6410 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 -0.4320 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4924 2.0070 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9846 3.9456 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5900 -1.3529 1.0340 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5065 -0.5370 2.1830 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1021 -2.1413 1.5308 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4396 1.4501 0.5843 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5411 0.5325 -0.4591 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0403 1.1385 -1.1190 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7747 -3.9075 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 -2.8311 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 17 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
M ISO 6 31 2 32 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
5-amino-2-[2-[bis(trideuteriomethyl)amino]ethyl]benzo[de]isoquinoline-1,3-dione
4.2 InChl
InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3/i1D3,2D3
4.3 InChlKey
UPALIKSFLSVKIS-WFGJKAKNSA-N
4.4 Canonical SMILES
CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)N)C([2H])([2H])[2H]
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
