3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 1 0 0 0 0 0999 V2000
0.9377 0.1784 -0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 -1.3677 0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8603 -0.1819 -0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 -1.0860 0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4671 -0.0209 -0.2529 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2657 0.7602 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 0.5681 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 0.9071 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 0.2427 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 -0.0700 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2448 0.7282 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 1.8046 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 1.6147 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8461 0.4989 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 1.9403 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1116 0.9043 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2238 0.7891 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2830 0.1860 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1554 -1.8454 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8177 -0.1033 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2111 -1.4832 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 19 1 0 0 0 0
3 7 1 0 0 0 0
3 20 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-hydroxyethoxy)propane-1,2-diol
4.2 InChl
InChI=1S/C5H12O4/c6-1-2-9-4-5(8)3-7/h5-8H,1-4H2
4.3 InChlKey
YHXNHYKKDRMEEH-UHFFFAOYSA-N
4.4 Canonical SMILES
C(COCC(CO)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