3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
4.0701 -2.5940 0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0421 -0.6492 0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 2.0239 1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 -1.8045 -1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7013 0.2509 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 -0.3123 -0.6701 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 2.5194 -0.9614 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 0.2764 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 0.6223 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 1.2695 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6438 -0.1701 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -1.0183 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 -1.3350 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 0.9253 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 1.9095 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7452 -0.3618 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5659 -1.0647 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0925 0.8667 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 1.0076 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 -0.9236 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 0.1126 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 2.8126 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 -2.8473 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9902 0.4067 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 1.7548 2.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2761 -2.8343 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3503 -0.8430 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0126 -1.2516 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 -1.7992 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 1.7197 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5123 2.2198 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1631 -1.8495 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3940 1.5619 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 3.8317 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2929 -3.8902 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 -2.6906 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7167 -2.2031 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7806 1.2340 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0739 0.7369 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9674 0.0013 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3056 2.6574 3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9602 1.5011 3.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6533 0.9414 3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1198 -3.4411 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7939 -2.4240 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6152 -3.5022 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1261 -0.4357 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6593 -1.4310 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8362 -1.4810 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 10 2 0 0 0 0
7 22 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 22 2 0 0 0 0
15 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinolin-4-amine
4.2 InChl
InChI=1S/C20H22N2O5/c1-23-16-10-13-14(6-7-21-15(13)11-17(16)24-2)22-12-8-18(25-3)20(27-5)19(9-12)26-4/h6-11H,1-5H3,(H,21,22)
4.3 InChlKey
VYPGLYMWNDRFGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)NC2=C3C=C(C(=CC3=NC=C2)OC)OC
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
