3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-1.7317 -1.0959 1.9130 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 -2.2659 0.1085 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3551 -2.3285 1.1562 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 1.1252 1.1434 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 0.5574 -0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 1.8326 1.7235 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3102 0.5250 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6738 0.4857 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 -1.2160 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 -0.6225 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5830 1.0791 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 -0.6619 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 0.6287 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8638 -0.3425 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0345 1.0787 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 -2.4429 -1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1333 1.1391 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2296 -0.2553 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 1.6871 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3580 -1.4847 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 0.8032 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 1.7744 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1580 -1.1009 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 1.9756 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3422 -1.1242 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 1.7443 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8104 0.3080 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1492 1.5712 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2092 1.8158 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0504 -2.4286 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 -2.5209 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 -3.3341 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9274 -0.9996 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 2.4490 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7879 0.8714 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2383 2.5986 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 1.9490 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 2.2486 2.5356 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 7 1 0 0 0 0
4 17 1 0 0 0 0
4 26 1 0 0 0 0
5 13 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine
4.2 InChl
InChI=1S/C16H16F3N3/c1-10-7-11(2)9-12(8-10)21-15(20)22-14-6-4-3-5-13(14)16(17,18)19/h3-9H,1-2H3,(H3,20,21,22)
4.3 InChlKey
DVIJFJSZZNOTLP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)NC(=NC2=CC=CC=C2C(F)(F)F)N)C
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
