3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-1.0596 -0.6993 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 -0.6458 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3155 -1.1132 2.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5472 -4.0238 -1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 2.5596 -1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 2.9796 0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 0.0372 -1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2354 -2.5527 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 -1.2256 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9076 -1.7219 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1428 -2.9506 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -0.4121 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2339 -1.6151 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3723 -0.5581 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4062 -3.2708 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5745 -1.2640 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5308 -0.2159 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5910 -2.6067 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2534 0.5076 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0014 1.6533 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5140 1.8643 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2788 0.9298 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6275 0.6496 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3573 0.0023 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9862 1.8560 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6489 0.7664 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7463 1.1160 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8413 1.3762 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9387 1.7259 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 -2.1559 2.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2618 2.5069 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 3.6062 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6560 2.8943 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8246 -2.4664 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3549 0.4744 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -4.3024 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5374 -3.1364 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8574 0.3486 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6772 1.0957 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5493 0.3936 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9407 1.0384 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6513 1.4693 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0393 2.0968 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3568 -2.7518 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 -1.7387 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9457 -2.8085 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7395 3.0162 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0856 3.2635 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9544 1.7572 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 3.1935 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2114 4.2103 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5844 4.2477 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0862 2.1291 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8898 2.6704 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0958 3.8618 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 30 1 0 0 0 0
4 11 2 0 0 0 0
5 20 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 24 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 3 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 19 2 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 22 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
26 40 1 0 0 0 0
27 29 2 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-methylbenzoate
4.2 InChl
InChI=1S/C26H22O7/c1-15-5-7-16(8-6-15)26(28)32-18-9-10-19-21(13-18)33-24(25(19)27)12-17-11-22(30-3)23(31-4)14-20(17)29-2/h5-14H,1-4H3
4.3 InChlKey
LAXDOPBUQJBBLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C=C4OC)OC)OC)O3
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
