3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 0 0 0 0 0 0999 V2000
-1.0499 -0.5814 0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7349 -0.5151 -0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3285 0.7090 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 1.5140 0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3227 -1.7302 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0670 -1.6836 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3566 -0.5612 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -0.4080 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0896 0.6661 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7051 0.8000 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 1.7906 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8422 -2.6380 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 -1.7260 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6320 -2.5753 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 -1.6437 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2886 -0.5327 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9115 -1.4452 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 -0.3724 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6266 -1.2902 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 1.5017 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7404 2.6694 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
10 11 3 0 0 0 0
11 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-prop-2-ynoxyethoxy)acetic acid
4.2 InChl
InChI=1S/C7H10O4/c1-2-3-10-4-5-11-6-7(8)9/h1H,3-6H2,(H,8,9)
4.3 InChlKey
OFHMCWOCIIQXLU-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CCOCCOCC(=O)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