3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-0.5819 -2.8432 -1.0789 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.2032 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 -1.0321 -0.2189 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 -0.5982 0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4046 -0.9115 0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -0.1875 1.1485 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1330 -1.2560 0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9085 0.6301 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4493 -1.4683 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 0.3771 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2248 -2.0075 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4373 2.5357 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5665 1.5053 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8516 2.5338 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2274 0.1982 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1494 -1.4228 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 0.1242 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 1.1552 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6535 0.0093 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 0.9764 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8275 0.9680 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3585 -0.3183 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0565 1.3849 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4770 -1.3862 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2327 0.2286 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8291 1.0081 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 0.4004 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1294 1.6968 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2118 -1.3006 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2449 -2.2216 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 0.6864 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 0.9701 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 -2.2531 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 -2.9271 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 3.5340 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4765 2.3102 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4210 1.7720 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6047 1.5731 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4717 3.2211 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8391 2.8957 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8038 0.1836 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1508 1.2645 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4991 1.8225 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4306 -0.4786 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4894 1.9919 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8422 -2.4079 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7922 -0.0921 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8657 1.3141 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 41 1 0 0 0 0
5 17 2 3 0 0 0
6 15 1 0 0 0 0
6 25 2 0 0 0 0
7 19 1 0 0 0 0
7 24 2 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 2 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(6,7-dihydro-5H-quinolin-8-ylideneamino)-4-pyridin-2-ylpiperazine-1-carbothioamide
4.2 InChl
InChI=1S/C19H22N6S/c26-19(23-22-16-7-3-5-15-6-4-10-21-18(15)16)25-13-11-24(12-14-25)17-8-1-2-9-20-17/h1-2,4,6,8-10H,3,5,7,11-14H2,(H,23,26)
4.3 InChlKey
UTDAKQMBNSHJJB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C(=NNC(=S)N3CCN(CC3)C4=CC=CC=N4)C1)N=CC=C2
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
