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
3.2401 2.1770 1.6154 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 -1.9308 -1.9125 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9565 -1.4432 0.4520 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 -3.2223 -0.1277 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 1.0995 -1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9173 -1.1829 -0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 -1.6478 1.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 -0.0989 -0.1722 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4659 0.6100 -0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 3.1437 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 3.3407 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7970 4.4864 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 2.3354 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8532 0.0289 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5824 -1.1163 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4865 0.0845 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 -1.0051 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 -2.2057 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 -2.1503 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -0.9470 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 0.1407 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 -1.9880 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 1.1590 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5679 -0.6472 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6021 1.3525 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9249 -0.3731 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9320 3.0557 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7097 3.3584 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5209 2.9162 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0485 4.8252 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 5.2758 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5252 2.8805 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3357 2.1655 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0538 0.9962 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -3.1267 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0987 -3.0148 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 0.2096 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 -2.0539 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0707 2.1323 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6469 -0.9490 -1.4222 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
4. 国际命名与标识
4.1 IUPAC Name
3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)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)
4.3 InChlKey
MNDBXUUTURYVHR-UHFFFAOYSA-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
-
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
