3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
6.7425 -2.7641 0.6204 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 -3.3242 -0.0423 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0058 -1.9563 1.6726 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2937 -1.3051 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9611 1.0372 -1.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -2.1833 -0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4970 -1.2020 -0.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8815 0.1304 -0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 2.7938 0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 2.5560 0.7676 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 4.7700 0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2756 -0.9459 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3787 0.5083 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8800 -0.5444 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9456 -1.6165 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9325 -1.2524 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -0.0772 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 -2.3869 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 -0.0367 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8129 -2.3464 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1443 -1.1713 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3093 -1.1290 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2530 0.4711 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6560 1.7800 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -0.5312 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 2.1968 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0138 2.0868 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5652 -0.2243 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9683 1.0847 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 4.1118 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 3.7833 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 -2.3131 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9459 -1.3166 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1138 1.1089 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4741 1.0397 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3130 -0.7158 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9518 -0.6498 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 -2.7018 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -1.3063 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7141 -3.3113 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3296 0.8449 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 -3.2410 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2501 0.9034 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -1.5594 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 3.0904 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 2.9888 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5915 2.0357 -2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6135 2.5561 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 1.3282 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7833 4.5445 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0220 3.9638 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 22 2 0 0 0 0
7 28 1 0 0 0 0
7 32 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
10 31 2 0 0 0 0
11 30 2 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(cyclopropylmethoxy)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
4.2 InChl
InChI=1S/C21H19F3N4O4/c1-30-19-8-14(4-7-18(19)31-10-13-2-3-13)20(29)27-16-9-15(32-21(22,23)24)5-6-17(16)28-12-25-11-26-28/h4-9,11-13H,2-3,10H2,1H3,(H,27,29)
4.3 InChlKey
IQNLJJLZIVCGFI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(=O)NC2=C(C=CC(=C2)OC(F)(F)F)N3C=NC=N3)OCC4CC4
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
