3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
5.5238 -0.4034 -1.4242 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6701 0.6710 0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2935 2.0411 -0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 0.3491 0.3680 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8581 -0.3787 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 -0.0854 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 -0.7723 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 -0.4915 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3915 -0.3950 -0.0018 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1722 -1.1163 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1217 1.8287 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4751 -0.7480 0.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6618 0.1957 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6700 -1.2981 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4746 -0.3311 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8409 0.9341 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0062 0.3149 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 -1.4631 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 -0.1128 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 -0.4305 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3766 0.9942 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5332 -1.8558 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 -0.4379 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9180 -0.8651 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1029 0.5952 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 -1.4386 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 -2.2064 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 -0.7615 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2489 1.9439 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1948 2.3370 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 2.3588 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4584 -1.0401 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8977 1.1730 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5772 0.2945 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5189 -0.4500 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8686 -2.3530 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3226 -0.9135 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4113 -0.4297 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(6S,7S)-7-hydroxy-6-methyloctyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-12,14H,3-7H2,1-2H3/t10-,11-,12+/m0/s1
4.3 InChlKey
AEPMKZIOUKHDOO-SDDRHHMPSA-N
4.4 Canonical SMILES
C[C@@H](CCCCC[C@@H]1C=CC(=O)O1)[C@H](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
