3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
3.5989 2.1502 1.1854 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4796 -2.5111 -2.1203 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 -1.0854 -1.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6821 2.0382 -1.5042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3275 1.2892 0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 -2.0962 1.8715 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4055 0.5983 0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2254 2.3953 1.4896 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 -0.7055 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5734 -1.0921 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5413 -1.3998 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 0.3473 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 -0.6898 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3267 1.0202 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7681 -0.4020 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1483 0.6448 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 0.8183 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1780 0.0989 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 0.4372 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1922 -2.4350 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 -1.4267 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 -1.0416 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0677 -2.7408 1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2206 1.6689 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 3.3505 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4845 0.7687 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 0.6513 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4242 -0.6821 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9071 1.0185 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7236 -3.0028 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8155 -1.6204 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 -3.5422 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 4.0501 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1625 3.4037 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6723 3.6370 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6801 -0.2573 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3611 0.7992 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3405 1.3921 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2002 2.1436 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0406 3.2181 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 25 1 0 0 0 0
5 16 1 0 0 0 0
5 26 1 0 0 0 0
6 10 2 0 0 0 0
6 23 1 0 0 0 0
7 18 1 0 0 0 0
7 24 2 0 0 0 0
8 24 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 19 1 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 22 2 0 0 0 0
19 29 1 0 0 0 0
20 23 2 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-amine
4.2 InChl
InChI=1S/C18H14FN3O3S/c1-23-15-5-9-11(7-16(15)24-2)21-4-3-13(9)25-14-8-17-12(6-10(14)19)22-18(20)26-17/h3-8H,1-2H3,(H2,20,22)
4.3 InChlKey
AFIYYGFBBBNREQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C4C(=C3)SC(=N4)N)F
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
