3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
-1.8859 1.0613 0.1106 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 1.1060 0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 -1.8862 1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 2.7861 0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 1.3397 1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7751 -1.2744 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5347 0.9023 -0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 -0.8798 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 0.3777 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 -1.7059 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4636 1.4376 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 -2.9750 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1292 2.0570 -0.1088 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8031 -2.7272 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1977 0.4664 0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0727 -0.8032 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9642 -1.7914 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1428 2.5061 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7902 1.5973 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 -0.1495 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 0.0802 1.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9451 -0.0151 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3491 -1.5102 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8091 -1.5034 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3285 -0.6001 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0574 0.0780 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3490 0.8377 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5120 -1.0976 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9766 -2.0030 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 1.0153 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1938 2.2517 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0845 -3.5127 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 -3.6381 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9512 2.9290 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 -3.6726 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -2.3223 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 0.2913 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 -0.5374 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8308 -1.3678 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 1.6520 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0012 3.1523 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 3.0655 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4620 -0.0742 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 -1.1585 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8016 -0.6777 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 1.3815 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 -2.5471 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8931 -0.8496 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4328 -1.3639 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 46 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 22 2 0 0 0 0
8 9 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 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 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
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate
4.2 InChl
InChI=1S/C16H26O6S/c1-11-7-5-3-4-6-8-12(17)9-14(16(20)22-11)23-10-13(18)15(19)21-2/h11,13-14,18H,3-10H2,1-2H3/t11-,13-,14+/m1/s1
4.3 InChlKey
HFADDBYELHNUNP-BNOWGMLFSA-N
4.4 Canonical SMILES
C[C@@H]1CCCCCCC(=O)C[C@@H](C(=O)O1)SC[C@H](C(=O)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
