3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
6.6814 -1.9977 -0.3087 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5677 -1.8002 -2.1593 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0928 -3.4075 -0.7742 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2324 -2.6151 -0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 -1.6298 1.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 1.5149 1.0689 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 0.5500 1.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6831 0.4059 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 2.6399 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 1.2901 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 2.3798 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 1.0797 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 0.4112 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7335 3.8392 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 3.3568 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 0.9801 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 -0.9711 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 4.8022 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 4.5670 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 -1.2150 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6122 0.1671 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 -1.7842 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1001 -0.8729 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4269 -1.3181 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0247 -2.5241 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 -2.0843 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3250 -0.6233 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6251 -3.6860 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4076 -1.4544 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 0.8303 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9934 2.2576 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 4.0282 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7737 3.1887 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3032 0.9288 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8347 2.0556 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 -1.4291 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 5.7501 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5851 5.3333 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4788 0.6197 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1482 -2.8584 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2190 0.3580 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6895 -4.1137 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3855 -4.4732 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 -3.3978 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3336 -1.3715 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 12 2 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
17 22 2 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
27 29 2 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide
4.2 InChl
InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)
4.3 InChlKey
XLLRLAABUFOJPC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CO1)C(=O)NC2=NN(C3=CC=CC=C32)CC4=CC=C(C=C4)C(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
