3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-1.1838 -0.9552 -0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5987 -0.7448 1.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0345 1.5759 -0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 0.7423 0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4294 -1.0827 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3925 -0.0386 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0607 -0.1674 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9872 -0.9085 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1462 -0.7988 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7229 0.4713 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 -1.9221 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 0.6180 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 -0.5053 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 -1.7753 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 2.5648 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4275 3.2792 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 -0.3527 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7782 -2.1096 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0145 0.8286 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3740 -0.3633 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8185 -0.5795 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4639 0.6180 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 -2.9146 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5300 1.6104 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8944 -2.6602 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0085 2.1088 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 3.2810 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5030 4.0553 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 3.7406 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2523 2.5718 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8621 -1.2774 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 8 2 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 25 1 0 0 0 0
15 16 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
4. 国际命名与标识
4.1 IUPAC Name
(2-ethoxy-4-formylphenyl) cyclopropanecarboxylate
4.2 InChl
InChI=1S/C13H14O4/c1-2-16-12-7-9(8-14)3-6-11(12)17-13(15)10-4-5-10/h3,6-8,10H,2,4-5H2,1H3
4.3 InChlKey
CYABNFVKGZBCEW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C=O)OC(=O)C2CC2
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
