3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-0.7386 -1.6343 0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6947 -0.4635 0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2378 2.7845 0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5388 2.4071 -0.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9583 0.0738 0.7158 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8539 -0.0192 -0.5160 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3921 0.6004 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5757 -1.3062 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2819 -0.3905 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 -0.3749 0.1588 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1417 -1.3001 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0194 1.3496 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2063 -0.6099 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 -0.7701 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6497 1.9999 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4665 -0.9252 -2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 -1.4213 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4472 0.6467 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4031 -0.7025 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 -2.1066 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5181 -1.2906 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0748 0.6359 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9057 -2.3450 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2285 -1.2501 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 2.1084 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1183 1.6820 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8039 1.3048 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 -1.8008 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 -0.1106 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5939 -0.6921 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 0.1180 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8464 -1.5569 -3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3824 -1.0656 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 -0.8148 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 -2.3069 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8953 -1.7398 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0916 3.7369 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 2 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 9 2 0 0 0 0
7 15 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
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5-butan-2-yl-3-[(2R)-3-oxobutan-2-yl]-2,3-dihydrofuran-4-carboxylic acid
4.2 InChl
InChI=1S/C13H20O4/c1-5-7(2)12-11(13(15)16)10(6-17-12)8(3)9(4)14/h7-8,10H,5-6H2,1-4H3,(H,15,16)/t7?,8-,10-/m0/s1
4.3 InChlKey
QBXZVKZUNGPRCO-CFGJQEBVSA-N
4.4 Canonical SMILES
CCC(C)C1=C([C@@H](CO1)[C@@H](C)C(=O)C)C(=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
