3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
2.8907 2.1614 1.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1093 1.7248 -0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 2.7380 0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8466 1.5961 -1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 -3.1682 3.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6744 -1.0758 2.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 -2.6837 -1.3378 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 -0.7759 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7095 -1.6454 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -1.0009 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 -1.5120 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6598 -0.6837 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7964 0.2920 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0273 -0.1470 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 1.1304 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0196 0.9113 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8951 -2.0705 -2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 0.6460 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6423 -1.2766 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 -2.8685 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -2.1249 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 1.4219 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7893 0.8485 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7206 -0.5008 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 -2.0182 2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 3.4119 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 1.3509 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 3.6701 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9866 1.6489 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 0.4650 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9040 -0.3049 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7377 -2.2821 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 1.1114 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 -2.3261 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 -3.7069 -2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 -2.7733 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 -0.9539 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 3.7833 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4457 4.1319 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 3.3135 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7213 1.3238 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5451 0.3760 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9192 2.0994 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7027 3.6265 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 3.4706 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 4.6748 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7388 2.2877 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4110 0.6490 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7204 2.0787 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8337 -3.1548 3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 26 1 0 0 0 0
2 16 1 0 0 0 0
2 27 1 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 25 1 0 0 0 0
5 50 1 0 0 0 0
6 25 2 0 0 0 0
7 9 2 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 3 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
19 24 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 25 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(6,7-dimethoxyisoquinolin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
4.2 InChl
InChI=1S/C22H21NO6/c1-26-17-6-5-13(9-18(17)27-2)16(12-21(24)25)22-15-11-20(29-4)19(28-3)10-14(15)7-8-23-22/h5-12H,1-4H3,(H,24,25)
4.3 InChlKey
LZVIVIHUEWKDLV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=CC(=O)O)C2=NC=CC3=CC(=C(C=C32)OC)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
