3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-5.5665 -0.4547 0.0366 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 -1.9534 -1.0713 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4134 -1.9587 1.1029 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2468 4.2055 0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 -1.1398 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 -2.8438 -0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 2.2976 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 -0.5370 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 2.7110 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3627 3.2579 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 1.4435 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1870 3.1829 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 3.7014 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 0.0390 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 1.9767 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9030 -0.7941 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 -0.2417 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3458 1.1437 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 -1.1319 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 -1.8973 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2732 -2.1994 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 -3.3799 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3283 -1.6708 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 -3.0449 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4418 -0.7118 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7356 1.8845 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 3.5275 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2794 4.1285 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 2.8120 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 3.5996 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 2.3536 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.8751 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 4.5018 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 3.0542 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8588 -1.8733 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3351 1.5925 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 0.1231 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4606 -4.3690 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1114 -3.7230 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3836 -0.0765 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4072 -1.2270 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4129 -0.0683 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 20 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 36 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
4.2 InChl
InChI=1S/C17H17F3N2O3/c1-11-2-5-15(25-11)16(23)21-13-10-12(17(18,19)20)3-4-14(13)22-6-8-24-9-7-22/h2-5,10H,6-9H2,1H3,(H,21,23)
4.3 InChlKey
FZCPNRVICXFZJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(O1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCOCC3
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
