3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-4.8090 3.4289 0.4565 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -1.0628 0.5769 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 1.0879 -0.5298 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4801 -1.1457 -1.2916 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1882 -2.1535 0.4687 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6019 -1.6665 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0577 -0.5037 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4409 -0.0031 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -3.2722 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9998 -1.0644 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8870 0.0126 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1879 1.5677 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3539 -2.1730 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1336 -0.0712 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 1.1496 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5949 -2.1638 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0147 0.9989 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6412 2.6995 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 2.2053 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6879 2.1295 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -2.5303 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 -1.3433 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3097 -2.4994 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -0.8341 -1.1217 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3458 0.3281 -0.0130 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4081 0.3338 1.3824 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1557 -0.8325 0.2753 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4488 -0.3545 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 -4.1088 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 -3.6704 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 -2.9228 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1935 1.8524 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9190 0.7537 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1828 1.9265 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 -3.0422 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6091 1.2616 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9262 -3.0014 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 0.9497 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6887 2.3742 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9592 3.5542 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6389 3.0422 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 3.0778 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 14 2 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
M ISO 4 24 2 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
4-N-(7-chloroquinolin-4-yl)-1,1,2,2-tetradeuterio-1-N-ethylpentane-1,4-diamine
4.2 InChl
InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)/i4D2,9D2
4.3 InChlKey
MCYUUUTUAAGOOT-AUHPCMSFSA-N
4.4 Canonical SMILES
CCNCCCC(C)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])NCC
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
