3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
1.0787 -0.8216 -0.0950 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.3825 0.9353 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 -1.9666 -0.2762 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4410 -2.3884 -1.2412 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 -3.3445 1.1640 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -4.8186 0.2012 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 -3.4872 -1.0130 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 1.0374 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6681 1.7343 0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6911 -0.3514 -0.1421 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9857 -2.5703 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3055 2.3191 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 -0.1372 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 0.8988 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 -1.3619 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 2.4820 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6721 3.4327 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 3.7358 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2823 4.6864 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9524 1.1822 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5315 4.8379 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 1.0096 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 0.8034 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 -1.7641 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 0.4582 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 0.2521 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0866 -3.5550 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 0.0795 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0728 1.6678 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2746 3.3570 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1376 3.8568 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 5.5431 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 5.8142 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 1.3040 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 0.9367 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3954 0.3242 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 -0.0421 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5115 -0.3497 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 27 1 0 0 0 0
6 27 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 14 2 0 0 0 0
9 20 1 0 0 0 0
10 13 2 3 0 0 0
10 24 1 0 0 0 0
11 15 2 3 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 33 1 0 0 0 0
22 25 1 0 0 0 0
22 34 1 0 0 0 0
23 26 2 0 0 0 0
23 35 1 0 0 0 0
25 28 2 0 0 0 0
25 36 1 0 0 0 0
26 28 1 0 0 0 0
26 37 1 0 0 0 0
28 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N,3-diphenyl-4-N,5-N-bis(trifluoromethyl)-1,3-thiazolidine-2,4,5-triimine
4.2 InChl
InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H
4.3 InChlKey
IZFZCMFMJKDHJZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N=C2N(C(=NC(F)(F)F)C(=NC(F)(F)F)S2)C3=CC=CC=C3
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
