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
-1.7164 3.2503 -2.6869 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 5.1246 -2.0271 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8636 3.4007 -2.3774 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1139 -0.9392 -2.0480 F 0 0 0 0 0 0 0 0 0 0 0 0
8.9873 -1.7013 -1.2203 F 0 0 0 0 0 0 0 0 0 0 0 0
8.5793 0.4441 -1.1408 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4086 -0.9736 0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0631 -1.7593 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3554 -0.5144 1.5595 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 0.1391 1.2147 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 0.2857 0.8079 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9048 -5.2581 -2.5292 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8449 -0.4282 1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 0.1495 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4113 1.5942 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -1.4873 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 1.9926 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 3.3460 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 2.5491 2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0340 -1.1258 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 -2.8263 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2969 4.3009 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 3.9024 1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6611 3.7724 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4516 -2.1034 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 -3.8039 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1317 -3.4425 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3893 -0.0346 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 -0.5638 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 0.9518 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 -1.3366 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -0.6660 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6490 0.6360 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1816 -1.6524 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5583 -4.4444 -1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0129 -0.7781 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7831 -0.8538 2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5911 0.3738 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 1.2490 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 2.2489 3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2887 -0.0858 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4012 -3.1200 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 5.3597 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 4.6459 2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0254 -1.8060 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 -4.8435 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2443 1.1240 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 1.2541 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9676 1.9707 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 -2.1529 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3474 1.4156 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5212 -2.6681 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 36 1 0 0 0 0
5 36 1 0 0 0 0
6 36 1 0 0 0 0
7 32 1 0 0 0 0
7 36 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 29 1 0 0 0 0
10 47 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 48 1 0 0 0 0
12 35 3 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 26 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 35 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
30 33 1 0 0 0 0
30 49 1 0 0 0 0
31 34 2 0 0 0 0
31 50 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(Z)-[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
4.2 InChl
InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21-
4.3 InChlKey
MIFOMMKAVSCNKQ-HWIUFGAZSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
4.5 lsomeric SMILES
C1=CC(=CC(=C1)C(F)(F)F)/C(=N\NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)/CC3=CC=C(C=C3)C#N
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
