3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
3.1461 0.6093 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 2.5371 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 -2.0732 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 0.1782 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6488 -2.0829 -0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 -0.5158 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 0.2395 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 1.2135 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4895 -1.1121 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 0.8358 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 -1.4899 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 -0.9100 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 -0.0812 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2329 1.2369 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 0.7911 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 3.1604 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 -2.5368 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 1.6234 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1073 -2.5472 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 -0.6622 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7582 -0.6516 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9697 1.8365 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 1.8260 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 1.0755 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 1.0834 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7480 -0.1417 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 1.5849 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5796 4.2092 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 3.1181 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 2.6812 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0993 -2.9953 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 -1.7146 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6899 -3.2920 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 12 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3,4,5-trimethoxybenzoate
4.2 InChl
InChI=1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3
4.3 InChlKey
UEOFNBCUGJADBM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC(=C(C(=C1)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
