3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
4.0915 -1.1266 -1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3481 0.9425 -1.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 -2.1740 -1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5584 -0.3913 0.6504 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 -0.3047 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0483 0.5931 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 -1.0199 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9214 -0.0566 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.2525 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1552 -0.3625 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4308 0.2762 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -1.0490 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 0.3815 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5284 0.2316 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 0.3525 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7586 0.7254 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 0.8277 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 -1.7660 2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 -0.1019 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 -1.2600 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5343 0.9326 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9603 1.8306 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2028 -0.0592 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3392 1.8868 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9589 0.9435 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9002 1.6801 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9974 0.2513 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9580 0.2975 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0609 -1.1445 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4904 0.6260 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5879 -0.8085 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7780 -1.6037 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 0.9429 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 0.9063 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 1.4703 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 -0.9381 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 -2.3129 2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 -2.5051 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 -1.0757 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5134 0.6943 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5204 0.5793 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4225 2.0215 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 2.5749 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6827 -0.7935 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9312 2.6679 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0306 0.9924 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 14 2 0 0 0 0
3 20 2 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 36 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 16 2 0 0 0 0
9 20 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 21 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]pentanamide
4.2 InChl
InChI=1S/C21H21NO3/c1-3-4-9-20(23)22-16-10-11-17(14(2)12-16)18-13-15-7-5-6-8-19(15)25-21(18)24/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,23)
4.3 InChlKey
YVBPTKLZPJFXGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(=O)NC1=CC(=C(C=C1)C2=CC3=CC=CC=C3OC2=O)C
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
