3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
4.1776 -1.2479 -2.4439 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 0.9977 2.5149 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2965 -2.5003 0.9126 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7187 -3.8245 0.2155 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1313 0.9812 -1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 -1.6146 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6849 1.7941 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -0.3604 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7498 0.3867 0.1064 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8748 2.5241 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5567 3.4696 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 2.0037 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 2.2021 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1180 0.2256 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3561 -1.0768 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8337 0.7643 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 0.0006 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 -1.8404 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 -1.3018 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5514 0.5623 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9996 -0.1091 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9558 -2.5861 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8027 -0.4794 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5700 0.5088 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1598 -0.2117 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9373 0.7323 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1634 2.5791 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2992 4.1448 -0.0924 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9866 3.8753 1.1415 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8510 1.6951 -0.0394 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5388 1.4265 1.1948 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1710 2.1333 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 3.0022 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 1.7753 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 -2.8655 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 -1.9210 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 -1.2428 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4659 -2.4552 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8415 -0.4754 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4443 1.2102 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 20 2 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 37 1 0 0 0 0
9 25 2 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
M ISO 4 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzamide
4.2 InChl
InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)/i1D2,2D2
4.3 InChlKey
MNDBXUUTURYVHR-LNLMKGTHSA-N
4.4 Canonical SMILES
C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F
4.5 lsomeric SMILES
[2H]C1(C(C1([2H])[2H])COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F)[2H]
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
