3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
1.6179 -2.1857 -0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 -0.6917 -1.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4129 2.0246 1.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 0.3695 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 0.0047 -1.5254 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -0.4991 0.7415 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2129 -0.1113 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4650 -1.9579 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3743 2.3039 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9716 -0.2277 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 1.5743 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 0.3517 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 0.1232 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8839 0.5988 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0971 0.7097 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 -3.0654 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 2.5795 -1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 3.6065 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2401 0.9521 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 -4.1170 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 -3.5303 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9901 0.8311 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3499 0.3564 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6533 -0.3889 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 0.0698 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 1.6487 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 0.4450 2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 1.0761 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 -3.1405 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 3.1183 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1872 1.6579 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 3.1856 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5683 4.1061 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 4.2992 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6001 3.4158 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 1.3237 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 -5.1707 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 -3.9103 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0739 -0.7062 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0398 1.0998 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 0.2407 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 13 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(S)-furan-2-yl-(8-hydroxyquinolin-7-yl)methyl]-2-methylpropanamide
4.2 InChl
InChI=1S/C18H18N2O3/c1-11(2)18(22)20-16(14-6-4-10-23-14)13-8-7-12-5-3-9-19-15(12)17(13)21/h3-11,16,21H,1-2H3,(H,20,22)/t16-/m0/s1
4.3 InChlKey
PBZYAPZLINAHET-INIZCTEOSA-N
4.4 Canonical SMILES
CC(C)C(=O)N[C@@H](C1=C(C2=C(C=CC=N2)C=C1)O)C3=CC=CO3
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
