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
-6.9470 0.0283 -1.2618 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.9689 -1.8691 -0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 -1.2374 0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 1.3359 -0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 2.1945 0.8993 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9883 -0.5679 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 0.4920 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 -1.3936 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 -0.0943 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6108 -0.4133 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 -0.0882 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6242 -1.7029 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 -2.5286 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4216 1.0938 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8827 -2.6833 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2753 2.3480 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8017 1.0385 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2469 -1.2189 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7392 1.0994 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 2.1471 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 -1.1856 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3137 -0.0247 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0667 3.2301 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0874 1.1131 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4433 0.0117 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 0.4650 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 -2.1135 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9391 -3.2993 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8820 1.7909 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3652 -3.5723 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 2.9814 -1.5809 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9761 1.8718 -1.6897 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2093 1.0765 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6929 -2.1414 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 2.0045 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2488 3.0595 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9968 -2.0687 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4045 3.7583 0.6510 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7783 2.6397 0.5437 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6329 3.9797 -0.6055 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2301 -2.7114 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 41 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 27 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 14 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
16 23 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
M ISO 5 31 2 32 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
4-[(7-chloroquinolin-4-yl)amino]-2-[(1,1,2,2,2-pentadeuterioethylamino)methyl]phenol
4.2 InChl
InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)/i1D3,2D2
4.3 InChlKey
VRXFDHAGFYWGHT-ZBJDZAJPSA-N
4.4 Canonical SMILES
CCNCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])NCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
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
