3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
3.0866 0.8665 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 -2.3742 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9969 -1.8978 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 0.3963 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6932 -0.3004 0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 -0.4709 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3919 1.2435 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3580 -0.9870 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 0.4112 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2134 0.1403 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 -1.1469 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 2.6902 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5995 1.6265 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6252 -0.7889 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 -0.7184 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9942 1.6417 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0199 -0.7735 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7043 0.4418 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 -2.0287 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2941 0.1450 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0714 1.3087 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 0.7021 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2241 3.1651 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7250 2.8995 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 3.1527 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 2.5693 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1680 -1.7681 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5273 2.5878 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 -1.7072 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7902 0.4536 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 11 2 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 22 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 20 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-N-(phenylcarbamoyl)furan-2-carboxamide
4.2 InChl
InChI=1S/C13H12N2O3/c1-9-7-8-11(18-9)12(16)15-13(17)14-10-5-3-2-4-6-10/h2-8H,1H3,(H2,14,15,16,17)
4.3 InChlKey
ANVVCOOMOWJISS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(O1)C(=O)NC(=O)NC2=CC=CC=C2
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
