3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
0.3196 0.5910 1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1304 -0.6286 -1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -1.8721 0.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 -0.9075 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 0.1904 -0.0175 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9503 -0.3935 -0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6408 0.8894 0.1369 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4718 1.4973 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 1.9693 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0445 1.0558 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 -0.7000 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 -1.6680 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 -0.0236 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7312 0.9134 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 1.3313 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1344 2.2484 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0740 2.9744 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 1.9855 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0349 2.0915 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 0.4326 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 -1.0129 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 -1.6236 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 -1.6399 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8231 -2.5331 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 -0.7966 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 0.8975 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9211 0.2152 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 -2.6974 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 -1.0922 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 25 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 10 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
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-hydroxyethyl)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-7-ol
4.2 InChl
InChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-13-8)9(8,12)6-11/h7,10-12H,1-6H2
4.3 InChlKey
ZTVGFVPGILCAPR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2(C(C1CO2)(CO)O)CCO
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
