3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
0.2999 3.0518 -0.0833 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7393 3.8308 1.3492 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 3.9753 -0.7806 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5226 1.7799 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1269 -1.8258 0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 0.7094 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 0.9516 -0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0081 -0.6308 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 -1.4576 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 -3.2232 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 -2.7538 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 -1.1002 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 -2.3965 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 -0.9815 -2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 -4.6104 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 1.8179 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1090 0.1224 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 0.0178 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9366 -0.9149 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 3.1624 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6638 1.2605 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 -0.8139 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0463 1.3613 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8739 0.3241 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5310 -1.6568 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3472 -3.4030 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6932 -0.4713 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 -2.7518 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1760 -1.0918 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 0.0611 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 -1.5631 -3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 -5.3120 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9669 -4.9156 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4117 -4.6853 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3272 -0.8932 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5138 -1.8065 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 2.0837 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 2.2477 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9383 0.4681 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0203 -2.5552 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7883 -1.5886 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9155 -0.8080 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 18 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,4-dimethylphenyl)-2,2,2-trifluoro-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
4.2 InChl
InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+
4.3 InChlKey
HYMZAYGFKNNHDN-SSDVNMTOSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)N(C(=O)C(F)(F)F)N=CC2=CC(=CC=C2)OC)C
4.5 lsomeric SMILES
CC1=CC(=C(C=C1)N(C(=O)C(F)(F)F)/N=C/C2=CC(=CC=C2)OC)C
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
