3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-3.0237 2.2380 1.3964 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 1.1533 -0.9334 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 -6.3432 -0.1751 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0603 -6.2354 1.7596 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 -4.5949 1.0904 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8013 0.6448 -2.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 4.0453 0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 -0.5922 1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0903 1.2233 0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1637 1.8455 -1.1488 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 -0.1538 0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0383 3.7265 3.3747 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3016 0.2568 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3095 -0.7744 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7592 -1.1419 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9897 0.7256 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8262 1.7206 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6522 2.6778 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9145 2.3926 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4319 3.2348 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9181 2.6755 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 3.5052 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 3.2299 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 -2.4028 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 -3.3712 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 3.3173 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0687 1.2147 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 -3.9633 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9206 1.9491 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 -0.9583 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 3.5061 2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -4.8600 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 -3.6761 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 3.9510 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1750 1.8485 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1122 -5.1649 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 -4.5730 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 3.2168 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 -5.4936 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0729 1.0197 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3697 -1.1886 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0664 -0.6873 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8183 -1.3035 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1155 -1.7913 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 1.2246 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 2.4666 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 3.4507 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -2.5225 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5495 -2.6580 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 -3.7264 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0503 1.5091 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9838 -0.6077 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 -3.2195 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9575 5.0164 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5056 -5.8606 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 -4.8099 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9945 3.7101 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 35 1 0 0 0 0
3 39 1 0 0 0 0
4 39 1 0 0 0 0
5 39 1 0 0 0 0
6 16 2 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 30 2 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 45 1 0 0 0 0
10 17 2 0 0 0 0
10 19 1 0 0 0 0
11 27 1 0 0 0 0
11 30 1 0 0 0 0
11 52 1 0 0 0 0
12 31 3 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 28 2 0 0 0 0
25 33 1 0 0 0 0
26 29 2 0 0 0 0
26 34 1 0 0 0 0
27 29 1 0 0 0 0
27 35 2 0 0 0 0
28 32 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
32 36 2 0 0 0 0
32 39 1 0 0 0 0
33 37 2 0 0 0 0
33 53 1 0 0 0 0
34 38 2 0 0 0 0
34 54 1 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
36 55 1 0 0 0 0
37 56 1 0 0 0 0
38 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[7-cyano-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
4.3 InChlKey
OJFKUJDRGJSAQB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)NC2=NC3=C(S2)C(=C(C=C3)OC4=CC(=C(C=C4)F)NC(=O)CC5=CC(=CC=C5)C(F)(F)F)C#N
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
