3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-4.9813 -2.7677 2.6843 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.6108 -1.9967 0.9635 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.4583 0.4005 3.0289 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5115 1.8797 1.7465 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 1.3698 0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7466 3.2493 2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3389 -0.0174 0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 2.1237 -0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 -0.2182 -1.1852 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 -0.8988 -0.5799 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4148 -1.6367 -0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2506 -0.0588 -1.7092 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7033 -1.2323 2.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 1.0153 -1.6149 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5590 0.8352 -2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 -0.2582 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 3.0732 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4999 -0.6890 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3758 2.1978 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -0.5668 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 4.2046 -1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 -1.4347 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6336 -0.3563 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 3.3626 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8880 -1.8475 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -0.7694 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0217 -1.5149 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -0.5795 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3090 -0.0328 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 -1.6433 -2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0319 -1.4153 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 -0.5499 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2867 -2.1602 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0670 -1.6136 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6571 0.5461 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6589 1.1027 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5216 0.4821 -3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 1.7538 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0371 2.5544 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 3.4921 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 4.7516 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 3.8244 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 4.9130 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 -1.6906 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 0.2021 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 3.3468 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 4.3032 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7670 -0.5056 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2018 -2.2593 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9241 4.0104 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9111 0.8122 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4170 -2.0758 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 -2.9885 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0546 -2.0207 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 0.0783 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 27 1 0 0 0 0
3 35 1 0 0 0 0
4 35 1 0 0 0 0
5 19 2 0 0 0 0
6 24 1 0 0 0 0
6 50 1 0 0 0 0
7 32 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 16 2 0 0 0 0
11 20 1 0 0 0 0
11 31 1 0 0 0 0
11 49 1 0 0 0 0
12 20 2 0 0 0 0
12 28 1 0 0 0 0
13 31 3 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 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 25 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 51 1 0 0 0 0
30 33 2 0 0 0 0
30 52 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4S)-2-[N-cyano-N'-[3-(difluoromethoxy)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
4.2 InChl
InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
4.3 InChlKey
OTTJIRVZJJGFTK-SFHVURJKSA-N
4.4 Canonical SMILES
CCN(C1CN(N=C1C2=CC(=C(C=C2)Cl)Cl)C(=NC3=CC(=CC=C3)OC(F)F)NC#N)C(=O)CO
4.5 lsomeric SMILES
CCN([C@H]1CN(N=C1C2=CC(=C(C=C2)Cl)Cl)C(=NC3=CC(=CC=C3)OC(F)F)NC#N)C(=O)CO
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
