3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-7.8078 1.8721 -0.7757 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 1.4239 0.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 -2.2927 -1.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3523 1.1417 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3600 2.0190 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 -1.7942 0.5913 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 -1.9096 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 -0.6829 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4558 -2.6345 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3579 0.0006 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 -0.7793 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 -1.6987 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -0.4768 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2863 1.0217 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 -0.3882 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 -1.3087 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9097 0.8724 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 0.6530 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3779 -0.9868 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4516 1.6542 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7601 0.2443 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 1.7231 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6885 1.2655 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2850 1.2064 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4766 -0.1455 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5432 -2.6236 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5669 -1.6004 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 -0.9800 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2790 0.0478 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 -3.5171 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 -2.9715 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 -1.2530 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0586 -2.3596 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3285 1.3318 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6635 -1.1839 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5489 -2.0361 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 2.7734 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3965 2.4489 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7234 -0.0584 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4793 -0.5581 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1732 1.4955 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 18 2 0 0 0 0
5 24 1 0 0 0 0
5 41 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
15 21 2 0 0 0 0
15 35 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
19 25 2 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
24 25 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(4-fluorophenyl)propyl]-7-hydroxy-2-oxochromene-3-carboxamide
4.2 InChl
InChI=1S/C19H16FNO4/c20-14-6-3-12(4-7-14)2-1-9-21-18(23)16-10-13-5-8-15(22)11-17(13)25-19(16)24/h3-8,10-11,22H,1-2,9H2,(H,21,23)
4.3 InChlKey
YNGXWVIJSUJZSG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCCNC(=O)C2=CC3=C(C=C(C=C3)O)OC2=O)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
