3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-3.8551 0.5435 -2.4792 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0092 -2.3552 1.3036 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.3063 0.6905 0.0405 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6726 -0.8939 1.3886 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 1.9447 -0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1154 0.4643 0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6408 -3.3626 -1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1036 0.4060 2.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6263 -1.3031 -1.4766 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2291 -0.0220 1.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1425 3.5318 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 4.3739 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 3.1850 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9820 2.6572 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 0.5845 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9642 -0.1587 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6875 -0.0653 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 -1.4405 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 -1.5513 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 -2.2008 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6054 -2.1356 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3356 -0.2353 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 -0.8935 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6088 0.0178 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 -1.3130 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4103 0.3893 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 -0.8576 1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6926 3.9767 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1017 5.3578 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 4.3058 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 2.3296 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 3.3685 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5701 3.2906 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3828 1.9936 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 0.5359 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7194 -2.1663 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 -3.2854 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3311 -0.9158 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2628 1.0445 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1389 -1.1172 2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6778 1.2256 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 41 1 0 0 0 0
9 21 1 0 0 0 0
9 23 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(cyclopropylmethoxy)-N-(3,5-dichloro-1-hydroxypyridin-4-ylidene)-4-(difluoromethoxy)benzamide
4.2 InChl
InChI=1S/C17H14Cl2F2N2O4/c18-11-6-23(25)7-12(19)15(11)22-16(24)10-3-4-13(27-17(20)21)14(5-10)26-8-9-1-2-9/h3-7,9,17,25H,1-2,8H2
4.3 InChlKey
KHXXMSARUQULRI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1COC2=C(C=CC(=C2)C(=O)N=C3C(=CN(C=C3Cl)O)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
