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
-4.1225 -1.6689 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 -0.7025 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4055 -1.9575 0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 0.3622 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -0.2894 -0.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5736 0.0076 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3690 0.6982 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 0.4007 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9621 0.3558 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1628 1.0647 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 0.7015 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6502 -0.1973 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 0.3510 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6500 1.3338 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 0.4236 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9052 -0.8835 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 0.0378 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 1.4530 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0097 -0.2362 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 0.3113 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4168 -1.0768 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 0.4164 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5170 1.7848 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3627 1.4558 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 -0.7305 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9007 0.6233 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 2.1499 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2196 0.7772 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 0.9281 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5303 -0.1577 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5568 0.3607 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8039 -1.2431 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6682 -0.6788 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8459 0.8848 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5842 0.8305 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 -2.0972 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8130 2.4006 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4504 0.5869 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 36 1 0 0 0 0
2 11 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 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 8 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 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 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 37 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
(2S)-2-[(6R)-6-hydroxy-7-methyloctyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C13H22O3/c1-10(2)12(14)7-5-3-4-6-11-8-9-13(15)16-11/h8-12,14H,3-7H2,1-2H3/t11-,12+/m0/s1
4.3 InChlKey
YRYNLBKJVMEPQP-NWDGAFQWSA-N
4.4 Canonical SMILES
CC(C)[C@@H](CCCCC[C@H]1C=CC(=O)O1)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
