3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-1.0459 0.3113 1.3097 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 0.9468 2.6920 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8434 1.9859 -1.0676 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5077 2.6337 0.5211 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9747 1.0837 0.9063 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 -2.8009 -0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4480 2.2402 -1.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2292 1.0838 0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 -1.1622 0.9854 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 -1.6802 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3260 -1.0588 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0882 -1.7930 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2456 -0.0884 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 -1.0478 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1009 0.4884 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2617 -1.4524 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 -0.0202 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2946 -1.4089 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0365 0.0951 -1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1169 -0.8755 -2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5930 -0.7109 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0847 1.5256 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5329 -1.0480 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 0.2863 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0492 0.6090 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 -0.3881 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1094 0.9462 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3286 1.2992 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 -1.5480 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 -2.7645 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3238 0.2083 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5605 -2.2137 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2904 -2.2896 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6939 0.5315 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0684 -1.1837 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3224 -1.8234 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1584 0.5594 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4793 -0.6651 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2924 1.7164 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3138 2.6998 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
6 12 2 0 0 0 0
7 28 1 0 0 0 0
7 40 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 3 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 26 1 0 0 0 0
23 36 1 0 0 0 0
24 27 2 0 0 0 0
24 37 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
4.2 InChl
InChI=1S/C19H12F3NO3S2/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(24)15(28-18(23)27)9-11-4-6-13(7-5-11)17(25)26/h1-9H,10H2,(H,25,26)
4.3 InChlKey
DJTINRHPPGAPLD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)C(F)(F)F)CN2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S
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
