3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
2.3035 0.8055 2.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 0.6315 0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 -1.5694 -0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4885 1.6083 -0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 -1.0054 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6791 2.2785 -0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8730 -3.4564 0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9692 3.1007 0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7537 -1.2178 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 0.6706 1.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2363 0.0650 1.9118 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4582 -0.1839 0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1549 -0.9251 -0.7402 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1182 0.6298 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 0.0181 -1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0135 0.2992 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 0.9023 0.7363 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8240 1.4013 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 1.1182 -1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5285 -0.1280 0.7818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8931 -2.8403 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5255 -0.9747 2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 -3.3908 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 2.6912 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6486 -1.4768 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 3.3279 -1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4161 -2.3796 -1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 1.5528 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2477 -1.0039 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7073 -0.9322 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -1.6592 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 1.3674 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 -0.2080 -2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 -0.4333 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5146 1.5983 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0058 1.7904 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4700 0.4354 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6587 -1.6435 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 -0.3474 2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4105 -1.6190 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 -2.9115 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 -3.2326 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 -4.4677 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9901 4.1955 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 2.6147 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3164 3.6652 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9359 -1.8210 -2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 -3.2283 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3760 -2.7595 -2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 18 2 0 0 0 0
7 21 2 0 0 0 0
8 24 2 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 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 13 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S)-2-[(3S)-3-[(E,3R,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
4.2 InChl
InChI=1S/C18H22O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13-15,17-18H,1-4H3/b6-5+/t9-,13+,14-,15-,17?,18+/m0/s1
4.3 InChlKey
WSMOXQBLJXEQNX-LGZVRZIDSA-N
4.4 Canonical SMILES
C[C@@H]([C@@H](/C=C/[C@H]1C(O1)[C@H]2[C@H](C=CC(=O)O2)OC(=O)C)OC(=O)C)OC(=O)C
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
