3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
0.2272 1.9055 0.7308 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 2.6626 0.9674 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 2.5674 -1.0063 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 -0.0832 -0.5641 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7990 -0.6627 0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9521 -1.4554 1.1390 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4915 -1.4486 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 0.6859 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6815 -1.4304 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 0.7031 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 -0.1018 -1.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 -0.6450 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 -0.4412 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1199 0.0864 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 0.5042 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8912 -1.7229 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2149 0.1677 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4704 1.8817 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0845 -2.0592 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7463 -1.1139 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 -2.0031 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 -2.0033 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 0.2707 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 1.7227 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3662 -1.0130 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9956 -2.4659 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1638 1.2604 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 1.2590 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1951 0.8694 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 -0.7982 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2443 -1.6768 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -0.1884 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9820 1.1719 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3310 -0.2545 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0147 -0.1101 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3873 -2.4707 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7388 0.8965 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 -3.0613 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4339 -0.7709 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3378 -2.3843 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
4.2 InChl
InChI=1S/C14H20F3N3/c1-2-19-5-7-20(8-6-19)10-11-3-4-12(18)9-13(11)14(15,16)17/h3-4,9H,2,5-8,10,18H2,1H3
4.3 InChlKey
ZYWCDXFRHUHFNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)N)C(F)(F)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
