3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
4.9897 2.3916 0.2503 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1518 -0.4165 0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 2.5895 -1.3307 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 -1.8190 -0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -1.1976 0.5166 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5927 -0.2854 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7164 0.7509 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 -2.2467 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 -0.8581 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9774 1.5975 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2137 -0.0700 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4042 -0.5967 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 -2.1181 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 1.2096 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 -2.5479 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 0.1867 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 1.9713 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 1.4590 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 -1.6897 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 -0.9006 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5381 0.2364 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 1.4062 -0.4403 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7423 0.2365 -1.4039 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1742 0.4247 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 -2.9344 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2267 -2.8514 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 -1.7731 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9583 2.1129 0.7004 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8680 0.9599 -0.2869 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7440 -2.7892 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3116 1.6585 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1146 2.1201 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9388 3.1103 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4037 -3.5230 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 -0.2056 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 2.9594 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 24 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 12 2 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
M ISO 4 22 2 23 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
4-N-(7-chloroquinolin-4-yl)-1,1,2,2-tetradeuteriopentane-1,4-diamine
4.2 InChl
InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)/i2D2,7D2
4.3 InChlKey
GYEDIFVVTRKXHP-BRVWLQDISA-N
4.4 Canonical SMILES
CC(CCCN)NC1=C2C=CC(=CC2=NC=C1)Cl
4.5 lsomeric SMILES
[2H]C([2H])(CC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)C([2H])([2H])N
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
