3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
1.6718 -2.1996 1.4953 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 -1.3550 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1611 2.7960 0.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 1.1429 -2.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2463 1.8835 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2253 0.2035 -3.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 2.1859 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7549 -0.0229 0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6647 -1.2484 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 -1.0034 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 0.5722 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 -0.3810 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6659 -2.3138 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8287 0.0668 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 0.1767 -1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 1.8075 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 -1.7842 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 -0.2654 -2.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 -1.3037 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1426 -2.8348 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 4.0266 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1124 -1.2331 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 0.1159 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3734 -1.8294 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 0.8690 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4953 -1.0762 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3564 0.2729 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 2.7315 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3510 0.7367 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0044 -1.6266 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0741 -2.0588 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 -0.6895 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 0.8757 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6880 -0.1575 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0426 -2.6926 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0245 -3.0840 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5217 -2.1708 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1429 -0.1800 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 1.0484 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7291 0.1621 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6380 -1.6443 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -3.1882 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4958 -3.7023 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6850 1.3877 -3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 4.7294 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 3.8653 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1169 4.4482 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 0.5342 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5009 -2.8795 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4772 -1.5402 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2341 0.8544 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 2.7232 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9760 2.2411 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 3.7809 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 44 1 0 0 0 0
5 16 2 0 0 0 0
6 18 2 0 0 0 0
7 25 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3S)-3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-5-methylhexanoate
4.2 InChl
InChI=1S/C21H26O6S/c1-13(2)8-14(9-19(23)26-4)21-20(24)18(22)11-16(27-21)12-28-17-7-5-6-15(10-17)25-3/h5-7,10-11,13-14,24H,8-9,12H2,1-4H3/t14-/m0/s1
4.3 InChlKey
KDUUZUBPJKNZMW-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](CC(=O)OC)C1=C(C(=O)C=C(O1)CSC2=CC=CC(=C2)OC)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
