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
4.5389 -1.8647 1.7402 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7428 -2.8100 -0.2073 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7692 -2.3765 0.5958 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2868 -2.0744 0.4656 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4589 1.9505 -0.8170 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5516 1.0037 -3.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 1.8577 0.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 0.8129 1.5033 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 -0.0314 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 0.1273 0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6133 0.4290 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4001 0.5637 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0710 -0.5294 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4519 1.8044 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6706 1.9891 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 -0.3815 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7956 0.6436 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0299 -1.8673 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6594 1.9088 1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 1.9524 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 0.8593 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2795 0.7303 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3456 -0.0422 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3043 -1.4362 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4091 0.6111 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3267 -2.1769 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4315 -0.1297 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3904 -1.5237 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 1.0772 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 -0.5752 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 2.6718 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2481 2.7669 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3223 -1.2224 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3953 2.6770 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2097 2.9249 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9036 -0.7943 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4790 1.9260 -3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2943 -3.2622 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2594 0.3790 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1865 -2.1005 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 24 1 0 0 0 0
5 25 1 0 0 0 0
6 21 1 0 0 0 0
6 37 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 17 2 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 20 2 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 21 2 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 38 1 0 0 0 0
27 28 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-difluoro-N-[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
4.2 InChl
InChI=1S/C18H12F5N3O2/c19-13-2-1-3-14(20)16(13)17(28)24-15-6-7-26(25-15)9-10-4-5-11(27)8-12(10)18(21,22)23/h1-8,27H,9H2,(H,24,25,28)
4.3 InChlKey
CPYTVBALBFSXSH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)F)C(=O)NC2=NN(C=C2)CC3=C(C=C(C=C3)O)C(F)(F)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
