3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
0.5585 -0.3135 1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 3.2255 -1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1588 -1.0716 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4339 1.5692 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 -2.4095 1.5547 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 0.4436 -0.8076 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0927 -0.7007 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 0.0338 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 -1.0432 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3003 -1.4274 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 3.8416 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 2.8711 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 -2.1063 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 -2.8398 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 4.3246 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 0.0406 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 -0.3285 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 -2.4954 -1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 3.1789 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0064 -0.3345 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4494 -0.7035 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8820 -0.7064 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7858 -3.9101 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4504 -4.2249 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 2.7704 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 2.5499 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 -3.4500 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8026 1.7098 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 1.4892 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 1.0692 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5351 -1.0522 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 0.8470 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 1.3863 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -1.1775 -2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8673 4.6985 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 3.3777 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 5.0422 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1680 4.8733 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0365 0.3223 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 -0.3290 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 -3.0577 -2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 -0.3151 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1270 -0.9922 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 -4.5043 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1161 -0.6752 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 -5.0489 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 3.2607 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7749 2.8703 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 -3.6488 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3717 1.3808 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 0.9892 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6642 0.2412 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9521 -1.7703 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4871 -0.0401 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5813 -1.3704 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 45 1 0 0 0 0
2 12 2 0 0 0 0
3 22 1 0 0 0 0
3 31 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 13 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 32 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
8 17 1 0 0 0 0
9 13 1 0 0 0 0
10 18 2 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 14 2 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(8-hydroxyquinolin-7-yl)-(4-methoxyphenyl)methyl]-3-phenylpropanamide
4.2 InChl
InChI=1S/C26H24N2O3/c1-31-21-13-10-20(11-14-21)24(28-23(29)16-9-18-6-3-2-4-7-18)22-15-12-19-8-5-17-27-25(19)26(22)30/h2-8,10-15,17,24,30H,9,16H2,1H3,(H,28,29)
4.3 InChlKey
RFCCQJJHFAITGH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(C2=C(C3=C(C=CC=N3)C=C2)O)NC(=O)CCC4=CC=CC=C4
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
