3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-2.6456 -3.3306 0.7679 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0605 4.6231 1.7892 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6120 1.0263 -1.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 -1.1931 -0.3297 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0891 -2.5931 0.7211 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9309 -0.1664 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1311 0.0173 -0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7271 -0.0777 -1.2697 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2046 -0.4105 -1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9271 -1.2177 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1912 -2.5188 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0480 -1.1843 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7274 -2.2717 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 1.1864 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 -2.2734 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5380 1.1167 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 2.4172 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3731 2.2776 1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 3.5782 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 3.5084 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1985 -1.9658 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 -0.7585 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 -2.5673 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6876 -0.7542 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5415 -0.1527 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 -1.9614 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 1.1721 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1288 -0.8195 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5499 1.2606 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3723 2.4703 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3862 1.5625 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 0.0579 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 -1.0157 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 0.5034 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9472 -1.4535 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0202 -0.5941 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 -3.2598 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6048 -2.9267 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 0.1899 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4005 2.4847 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 -3.4629 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3720 2.2252 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 4.5367 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3972 -0.3131 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 -3.5058 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 -2.4507 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 1.9537 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2315 -1.8964 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0239 2.6010 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0016 2.3940 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7531 3.3675 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 2.4992 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 1.8213 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 0.9072 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 15 2 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
5 41 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 28 2 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 2 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 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 25 2 0 0 0 0
24 26 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
4.2 InChl
InChI=1S/C24H23FN4OS/c1-15-13-29(14-26-15)20-11-10-18(12-21(20)30-2)27-24-28-23-19(4-3-5-22(23)31-24)16-6-8-17(25)9-7-16/h6-14,19H,3-5H2,1-2H3,(H,27,28)
4.3 InChlKey
UCGDOBMXNQTSSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)NC3=NC4=C(S3)CCCC4C5=CC=C(C=C5)F)OC
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
