3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
3.1758 -2.8822 -0.8141 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 -0.8552 -0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 0.4234 -0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8327 -1.5996 -1.3721 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 2.0699 -0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5626 -0.2582 -0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8277 -0.5193 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 -0.8975 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 0.6766 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0390 -1.3543 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 -1.4262 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3661 -1.6993 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7942 1.9767 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6783 -0.7938 -2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 -1.4706 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1988 -2.1529 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 -1.1543 -2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 -1.3168 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 3.0407 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 -1.9272 2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 -2.2686 2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 3.2901 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5597 4.2800 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 4.4156 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9742 -0.2119 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1592 3.3990 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6796 0.9329 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6546 -1.3108 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0652 0.9788 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0402 -1.2648 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7455 -0.1199 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 -2.4798 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0596 -0.4434 -2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 -1.2125 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2282 -2.4266 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4201 -1.0935 -3.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1088 2.9475 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0861 -2.0155 3.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4215 -2.6255 2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1437 0.6707 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0530 5.1387 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 5.3773 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 4.1147 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6025 2.4323 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 3.7269 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1611 1.7955 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1453 -2.1901 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6143 1.8704 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5686 -2.1130 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8239 -0.0826 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 9 2 0 0 0 0
4 12 1 0 0 0 0
4 17 2 0 0 0 0
5 13 1 0 0 0 0
5 22 2 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(6-methylpyridin-2-yl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
4.2 InChl
InChI=1S/C25H19N5S/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18/h2-16H,1H3,(H,28,31)
4.3 InChlKey
HIJMSZGHKQPPJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)C2=NN(C=C2C3=CC=NC4=CC=CC=C34)C(=S)NC5=CC=CC=C5
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
