3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
5.5316 0.5803 1.5044 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 -1.0719 -2.3794 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4006 0.5149 -1.5786 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5584 -1.4951 -0.7794 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2731 1.6974 0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 -2.8600 -0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2789 0.2074 1.9108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 3.3714 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1083 -0.4642 -0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3927 3.8498 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 2.7144 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 -0.5764 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4904 0.4125 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 -1.8781 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 -0.2494 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6991 0.0996 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -0.2181 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 -2.1910 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9411 -1.2022 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 4.2710 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 3.2499 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 -0.4988 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5912 -0.2560 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 0.3054 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 0.2672 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2221 -3.9910 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 0.5480 1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 -0.5701 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 -4.5668 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7741 4.2123 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 4.6896 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3334 3.0909 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0209 2.3263 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4652 0.8568 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1744 -3.1981 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 -0.8378 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8822 -1.4458 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 3.9030 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 5.2896 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 4.3131 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 4.2037 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 2.8933 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8453 2.5106 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -0.9063 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8161 0.5496 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6690 -4.7417 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 -3.7099 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 0.9566 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 -4.8544 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 -3.8199 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2553 -5.4447 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
14 18 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 22 2 0 0 0 0
17 24 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 28 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]-6-ethoxybenzamide
4.2 InChl
InChI=1S/C20H22ClF3N2O3/c1-4-28-16-6-5-7-17(29-11-10-26(2)3)18(16)19(27)25-13-8-9-15(21)14(12-13)20(22,23)24/h5-9,12H,4,10-11H2,1-3H3,(H,25,27)
4.3 InChlKey
TZHLDFAKTWDTOW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C(=CC=C1)OCCN(C)C)C(=O)NC2=CC(=C(C=C2)Cl)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
