3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-3.5866 -2.0312 -1.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 -3.2703 0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3358 1.5863 -1.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4926 1.9155 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9893 4.1447 -0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7037 -1.0591 2.4559 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 -0.3748 -2.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 -1.1982 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 -0.1270 -0.9479 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3417 -1.5331 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 -2.0165 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 0.0084 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1632 -1.7417 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 0.3075 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 -2.7392 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 0.8587 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 -2.2031 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 -2.9106 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1571 1.7511 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 -3.1954 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 -0.8183 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1641 1.3015 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 2.1762 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 3.0517 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8695 3.4491 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3841 -2.7103 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 3.9176 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0138 3.1673 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 2.1395 -1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 -1.8465 3.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 0.5645 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -2.2682 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 -1.5362 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1725 -1.1826 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 -2.9614 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 0.9448 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1945 -3.7544 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4108 0.3027 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 3.3997 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9388 -3.5191 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1012 -1.9966 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 4.9210 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7012 3.5790 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5720 2.9762 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6401 3.1563 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3958 2.1828 -2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3898 1.5479 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 -2.8371 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 -1.3393 3.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 -1.9639 4.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 26 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 21 1 0 0 0 0
6 30 1 0 0 0 0
7 14 2 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
15 20 2 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
24 27 2 0 0 0 0
24 39 1 0 0 0 0
25 27 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl (3E)-2-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)butanedioate
4.2 InChl
InChI=1S/C22H20O8/c1-25-21(23)15(7-13-3-5-17-19(9-13)29-11-27-17)16(22(24)26-2)8-14-4-6-18-20(10-14)30-12-28-18/h3-7,9-10,16H,8,11-12H2,1-2H3/b15-7+
4.3 InChlKey
MHPJAZYITXHVOI-VIZOYTHASA-N
4.4 Canonical SMILES
COC(=O)C(CC1=CC2=C(C=C1)OCO2)C(=CC3=CC4=C(C=C3)OCO4)C(=O)OC
4.5 lsomeric SMILES
COC(=O)C(CC1=CC2=C(C=C1)OCO2)/C(=C\C3=CC4=C(C=C3)OCO4)/C(=O)OC
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
