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
1.3404 -3.2747 1.2201 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.6579 2.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 1.6256 1.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 0.0358 -0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6428 0.4274 1.2808 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0086 -0.6966 0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3224 -0.0928 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 -2.1731 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 -0.1037 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 0.4552 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 0.4450 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 1.0097 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 1.1514 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 1.7303 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 1.0109 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0241 -2.7381 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 2.9591 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9767 1.5622 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 -4.1537 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 -4.5791 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5884 3.5406 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0367 1.5456 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 0.9710 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 -0.5850 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5450 -0.2574 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3912 0.4616 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5061 1.9920 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 0.9502 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7396 1.4429 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 -2.1974 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6521 3.7263 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 2.6948 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1202 2.0088 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 -4.8258 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 -5.5936 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3950 2.8083 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2682 3.8489 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9930 4.4188 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0813 -0.5762 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9993 1.9683 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6111 0.9292 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 25 1 0 0 0 0
5 11 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 9 2 0 0 0 0
7 10 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
10 15 2 0 0 0 0
10 26 1 0 0 0 0
11 12 2 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 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-[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]butanamide
4.2 InChl
InChI=1S/C18H18N2O2S/c1-2-5-15(21)20-17(14-7-4-11-23-14)13-9-8-12-6-3-10-19-16(12)18(13)22/h3-4,6-11,17,22H,2,5H2,1H3,(H,20,21)
4.3 InChlKey
HQMZBXRQASJEMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)NC(C1=C(C2=C(C=CC=N2)C=C1)O)C3=CC=CS3
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
