3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
1.2992 -1.2741 0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 -0.3425 -1.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4965 1.4236 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 -1.9762 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8840 0.1188 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 -0.0431 0.4201 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3602 -0.1263 -0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1749 1.1408 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 0.5048 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 -0.8688 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1818 1.1671 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1861 -1.3201 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 1.0781 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 -1.7218 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5286 0.2358 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 -1.1555 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8582 0.8251 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0207 2.3342 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 0.0323 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 1.4483 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 2.0006 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1189 1.0811 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 2.0300 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 -1.2639 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6785 -2.2687 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 -1.3721 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4875 2.1546 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9550 -2.7942 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 -0.4031 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0197 2.2428 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1592 -2.8981 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 2.6847 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 2.8408 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0877 2.5755 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 29 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(1,2-dihydroxypropan-2-yl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]ethanone
4.2 InChl
InChI=1S/C13H16O5/c1-7(15)9-3-8-4-12(13(2,17)6-14)18-11(8)5-10(9)16/h3,5,12,14,16-17H,4,6H2,1-2H3
4.3 InChlKey
SHYHWQIISKJNHX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=C2C(=C1)CC(O2)C(C)(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
