3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-4.9406 -1.5912 0.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8840 1.0077 0.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 -0.8895 1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 -1.4990 -0.7565 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 2.3805 -1.1125 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 0.0791 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 -0.2004 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 1.4011 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -0.9185 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1430 -0.6134 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7817 1.6781 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 -1.9586 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6133 0.6865 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1094 0.8068 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4387 2.0693 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0734 -1.1865 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5718 -3.1872 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 -1.6428 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 -3.6435 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7753 -2.8715 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 0.4662 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 -1.7831 2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8999 0.8867 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3429 0.9074 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3486 1.3903 1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4046 2.2729 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 2.7558 1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 3.1970 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 -1.9427 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7987 -2.2417 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1669 2.6919 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 0.6372 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 2.8951 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7483 -0.2528 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8792 -3.7982 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 -4.5998 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 -3.2321 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9016 -2.0686 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2264 -0.8741 2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5992 -2.5913 2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6956 1.5573 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9731 -0.1469 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8549 1.1710 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 0.2089 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 1.0520 2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 2.6164 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 3.4753 2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4870 4.2600 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 8 2 0 0 0 0
5 15 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-N-(3-phenoxyphenyl)quinolin-4-amine
4.2 InChl
InChI=1S/C23H20N2O3/c1-26-22-14-19-20(11-12-24-21(19)15-23(22)27-2)25-16-7-6-10-18(13-16)28-17-8-4-3-5-9-17/h3-15H,1-2H3,(H,24,25)
4.3 InChlKey
LEEMRFWMAIVHQY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1OC)NC3=CC(=CC=C3)OC4=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
