3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
2.0439 0.6443 2.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 3.3564 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 2.1646 -0.4678 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7469 -2.4258 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 -0.6063 1.3059 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 0.9295 0.2889 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1057 0.2464 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3901 0.0289 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1720 0.1258 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 -0.2719 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 -0.6725 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0769 -0.0495 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3586 -0.5073 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 -1.0314 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6096 -1.5949 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3895 -0.9101 -1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 -1.4951 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -0.8719 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9649 3.2725 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9675 4.4097 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 -1.6688 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6965 -1.7724 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5621 -2.6580 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 -3.0471 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 -1.2291 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 5.6342 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 1.2694 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0423 2.1987 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4189 -0.1826 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2152 -0.6041 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 0.5097 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4662 -1.3088 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 -2.0537 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7441 -0.9162 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 4.6758 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4362 4.0560 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7816 -2.0883 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 0.3333 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6266 -2.2620 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0995 -3.4071 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5557 -3.0296 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7180 -1.7344 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 -3.4364 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 -2.3343 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7942 -3.8976 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2808 -1.2799 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2493 6.0201 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6899 6.4288 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7536 5.3970 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 38 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
3 28 1 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 13 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 16 2 0 0 0 0
10 29 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
12 18 2 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
20 26 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(S)-[4-(dimethylamino)phenyl]-(8-hydroxyquinolin-7-yl)methyl]propanamide
4.2 InChl
InChI=1S/C21H23N3O2/c1-4-18(25)23-19(15-7-10-16(11-8-15)24(2)3)17-12-9-14-6-5-13-22-20(14)21(17)26/h5-13,19,26H,4H2,1-3H3,(H,23,25)/t19-/m0/s1
4.3 InChlKey
YOCJYBMQWMFFSG-IBGZPJMESA-N
4.4 Canonical SMILES
CCC(=O)N[C@@H](C1=CC=C(C=C1)N(C)C)C2=C(C3=C(C=CC=N3)C=C2)O
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
