3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-2.0994 -0.7372 0.7290 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8097 0.0348 -1.4656 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1831 0.8274 0.5244 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 -1.1715 0.2904 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7683 1.2724 -2.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 -2.1639 -1.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 2.5007 2.9423 O 0 5 0 0 0 0 0 0 0 0 0 0
0.5653 0.4778 2.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0336 2.2177 -0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8635 2.1367 -0.3860 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 1.4355 2.2937 N 0 3 0 0 0 0 0 0 0 0 0 0
1.4505 -2.4536 -1.4962 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 2.6363 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 3.1490 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 1.6969 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 1.3094 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 1.5634 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 0.6547 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 0.3059 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 0.7882 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6804 1.2552 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 1.0423 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8744 -0.6294 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8537 0.3558 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 0.0981 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 -2.4375 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 -1.5150 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6512 -0.5299 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 -2.6611 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0604 -1.4653 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 -3.2801 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7919 -3.1206 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 -3.5931 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1004 3.4425 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7454 1.7947 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 3.9907 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5451 3.4982 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4553 2.3047 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 2.0731 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 1.8503 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 0.4836 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 0.9455 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3295 1.0805 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 -2.6587 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 -3.1321 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 -2.2486 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7323 -0.4907 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6818 -2.1535 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 -3.7713 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 -4.6798 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8546 -3.1390 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5452 -3.3444 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 21 2 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
8 11 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
12 32 2 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 22 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 41 1 0 0 0 0
22 42 1 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
24 43 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 30 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
32 33 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
M CHG 2 7 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
4.2 InChl
InChI=1S/C21H19F3N4O4S/c1-13-10-15(32-27-13)12-33-19-5-3-2-4-16(19)20(29)26-9-8-25-17-7-6-14(21(22,23)24)11-18(17)28(30)31/h2-7,10-11,25H,8-9,12H2,1H3,(H,26,29)
4.3 InChlKey
BPHPWPNHNGXNPR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NOC(=C1)CSC2=CC=CC=C2C(=O)NCCNC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
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
