3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
1.8444 1.9646 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 3.0400 1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1008 -0.2240 -0.6197 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 0.4235 -2.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 2.0689 0.9301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 -1.8647 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 -0.4684 -0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 -2.1545 -0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 0.1899 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6756 1.3247 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4077 1.9387 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 -0.4726 -1.4897 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7506 -0.3240 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6894 1.4517 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 0.3033 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 3.0501 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 -0.9137 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1899 -1.6383 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1367 -2.3628 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4109 -3.4007 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6898 -1.9320 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 -1.3583 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 -1.2003 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 3.9978 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 2.9850 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 1.2429 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4190 2.8415 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 -1.8560 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 -2.1857 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 -1.5363 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0117 -2.8168 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 -3.8031 2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 -2.9658 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 -4.2253 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6335 -2.4142 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8898 -2.3726 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7779 -0.8624 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 17 2 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 11 2 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-hydroxy-2-[7-hydroxy-6-(methoxymethoxy)-1,3-benzodioxol-4-yl]acetate
4.2 InChl
InChI=1S/C13H16O8/c1-3-18-13(16)9(14)7-4-8(19-5-17-2)10(15)12-11(7)20-6-21-12/h4,9,14-15H,3,5-6H2,1-2H3
4.3 InChlKey
HVXSQJJANFLGAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C1=CC(=C(C2=C1OCO2)O)OCOC)O
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
