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
-1.5812 -1.6582 -1.8140 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 0.3923 2.6353 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5775 0.1068 -1.2479 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4147 -1.9383 -0.5266 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 1.1881 1.3254 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9118 -0.3937 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 -3.4306 0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9710 2.0986 -2.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 -1.4418 1.1630 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 1.2046 -1.2591 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 3.5058 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 4.6650 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0558 3.8135 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 2.2887 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6420 -0.0536 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6313 -0.8471 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3347 -0.5298 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 -1.7996 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 -2.1168 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 -2.5932 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 -2.3090 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6869 -0.8668 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -0.6128 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6947 -0.5691 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 0.3709 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 0.3227 -1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5126 1.2034 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4177 3.7397 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 5.6640 0.2743 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0336 4.5776 -0.8443 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0169 4.2402 -0.0630 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0749 3.1550 -1.1819 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9573 2.0646 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 2.4674 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 0.1041 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 -2.7781 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -3.5895 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1101 -1.1012 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 0.4122 -2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2388 1.9390 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3727 2.8658 -2.0728 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
M ISO 4 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
N-(3,5-dichloro-1-hydroxypyridin-4-ylidene)-4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]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/i1D2,2D2
4.3 InChlKey
KHXXMSARUQULRI-LNLMKGTHSA-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
[2H]C1(C(C1([2H])[2H])COC2=C(C=CC(=C2)C(=O)N=C3C(=CN(C=C3Cl)O)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
