3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
1.3974 4.9036 -0.8654 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4574 0.0033 2.7385 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.7798 -3.0889 1.0433 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1630 -0.1507 -2.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 2.6687 -0.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 0.9670 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 2.1171 1.2074 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 0.0115 0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9789 1.8845 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0789 3.7216 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 -2.3437 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6003 -1.2811 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 2.7464 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3335 1.9413 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5666 3.6651 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 2.8598 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 4.4050 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6529 -0.7938 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 0.0324 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9584 0.7744 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8014 -3.4150 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1454 -2.3048 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 2.9716 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -1.4808 2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8775 -2.0666 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4845 -0.2966 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3725 -4.4473 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7166 -3.3371 -2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3301 -4.4083 -1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9337 -2.8419 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5408 -1.0720 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7655 -2.3446 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0908 2.7145 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 1.3088 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2895 4.3316 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 2.8903 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3867 0.9788 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 5.0362 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 4.5424 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 -3.4726 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6688 -1.4829 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9776 -2.3859 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2366 2.5109 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 -2.4743 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3706 0.7015 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8540 -5.2796 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 -3.3076 -3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7753 -5.2116 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1084 -3.8333 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1939 -0.6827 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 32 1 0 0 0 0
4 19 2 0 0 0 0
5 23 2 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 37 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
7 43 1 0 0 0 0
8 12 1 0 0 0 0
8 20 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
11 22 1 0 0 0 0
12 24 2 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
21 27 1 0 0 0 0
21 40 1 0 0 0 0
22 28 2 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
25 30 1 0 0 0 0
25 44 1 0 0 0 0
26 31 2 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-fluoro-N-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
4.2 InChl
InChI=1S/C24H18FN3O2S2/c25-18-8-6-17(7-9-18)23(30)26-19-10-12-20(13-11-19)31-15-22(29)28-24-27-21(14-32-24)16-4-2-1-3-5-16/h1-14H,15H2,(H,26,30)(H,27,28,29)
4.3 InChlKey
GEURGPJRAOYJKC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CSC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)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
