3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
9.1523 0.6082 1.6005 F 0 0 0 0 0 0 0 0 0 0 0 0
9.3001 1.4224 -0.4042 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9404 2.3224 1.0342 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9419 2.3215 -1.0366 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.1533 0.6071 -1.6032 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.3028 1.4220 0.4010 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3682 -1.5035 -0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3715 -1.5041 0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 0.3051 -0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 0.3112 0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9992 -1.9449 -0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0022 -1.9451 0.5473 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1854 0.3706 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 0.3701 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9388 -0.1491 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 -0.1497 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0011 -0.3271 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3051 0.2165 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3074 0.2158 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9894 0.6713 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9915 0.6706 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4502 -0.3721 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 -0.3565 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 1.7656 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1886 1.7652 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 -1.4243 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2073 -1.4249 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5705 -1.0588 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5732 -1.0593 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 2.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5200 -1.8791 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5231 -1.8795 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4056 1.1235 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4074 1.1227 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9117 -1.5481 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9146 -1.5484 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -1.4146 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 1.6637 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7725 1.6626 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5347 1.2264 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 1.2321 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 2.3513 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 2.3530 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 -2.1178 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4497 -2.1170 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0025 3.5490 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7109 -2.8757 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7145 -2.8759 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 34 1 0 0 0 0
5 34 1 0 0 0 0
6 34 1 0 0 0 0
7 22 2 0 0 0 0
8 23 2 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
9 40 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
10 41 1 0 0 0 0
11 35 3 0 0 0 0
12 36 3 0 0 0 0
13 17 2 0 0 0 0
13 22 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 25 2 0 0 0 0
15 20 2 0 0 0 0
15 26 1 0 0 0 0
16 21 2 0 0 0 0
16 27 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 28 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 29 2 0 0 0 0
19 34 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
24 30 2 0 0 0 0
24 42 1 0 0 0 0
25 30 1 0 0 0 0
25 43 1 0 0 0 0
26 31 2 0 0 0 0
26 44 1 0 0 0 0
27 32 2 0 0 0 0
27 45 1 0 0 0 0
28 31 1 0 0 0 0
28 35 1 0 0 0 0
29 32 1 0 0 0 0
29 36 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N,3-N-bis[4-cyano-3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
4.2 InChl
InChI=1S/C24H12F6N4O2/c25-23(26,27)19-9-17(6-4-15(19)11-31)33-21(35)13-2-1-3-14(8-13)22(36)34-18-7-5-16(12-32)20(10-18)24(28,29)30/h1-10H,(H,33,35)(H,34,36)
4.3 InChlKey
VEVNLJLJLVESLL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)C(=O)NC3=CC(=C(C=C3)C#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
