3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-2.3117 4.5818 0.1737 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 -0.2018 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2748 -0.7465 0.4727 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 -1.6326 -0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 -2.3438 -0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 0.9610 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4655 -0.3544 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 0.7774 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4889 0.7051 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5994 -1.4803 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6336 -0.5995 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9178 0.1449 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 -1.6567 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 2.2345 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 -0.9312 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8690 1.9167 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 3.3513 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3010 3.1937 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8319 -1.0488 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6124 -1.1281 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 -0.0271 1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5938 -1.3392 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1856 -1.3662 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 -1.4456 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7524 -1.5645 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3173 1.3244 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4511 1.3453 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 0.9834 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9770 -0.4028 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 -2.6774 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 2.4618 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9483 1.8204 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 4.3434 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 -0.8962 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 -1.0377 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6321 -0.6683 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 0.8799 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 0.2377 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6048 -1.9093 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3850 -0.5820 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8403 -2.0474 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7982 -1.4585 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4076 -1.5998 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8064 -1.8114 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
5 10 2 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 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 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
19 23 1 0 0 0 0
19 34 1 0 0 0 0
20 24 2 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
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(7-chloro-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethanamine
4.2 InChl
InChI=1S/C20H19ClN4/c1-24(2)11-10-19-22-23-20-13-16(14-6-4-3-5-7-14)17-12-15(21)8-9-18(17)25(19)20/h3-9,12-13H,10-11H2,1-2H3
4.3 InChlKey
LYLASWLQCMKZAT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=C2)C4=CC=CC=C4
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
