3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
0.6121 1.3207 -0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 -0.0033 1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5847 -1.4626 -0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 2.5435 0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 -2.8994 0.4903 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 0.8711 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 0.4056 -0.2232 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2425 0.0133 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2177 -0.2901 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 -0.8026 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5715 1.5316 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 0.0589 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 1.3399 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 -2.2358 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -3.0352 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 2.6445 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0472 1.4768 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 1.4687 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7655 -0.4503 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5291 2.3838 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6146 1.1977 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 1.8734 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5134 -0.2217 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0027 -0.3062 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 -2.9674 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 -2.6379 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -4.0840 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 3.7062 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3254 2.1743 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4073 2.1837 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 24 1 0 0 0 0
3 9 2 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
14 15 1 0 0 0 0
15 25 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
4. 国际命名与标识
4.1 IUPAC Name
(3S)-1-(3-acetyl-5-methoxyfuran-2-yl)-3-hydroxybutan-1-one
4.2 InChl
InChI=1S/C11H14O5/c1-6(12)4-9(14)11-8(7(2)13)5-10(15-3)16-11/h5-6,12H,4H2,1-3H3/t6-/m0/s1
4.3 InChlKey
SRPQMAMCLJLGNB-LURJTMIESA-N
4.4 Canonical SMILES
C[C@@H](CC(=O)C1=C(C=C(O1)OC)C(=O)C)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
