3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
0.2240 -2.7704 -0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 2.1395 -0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 -0.1453 -1.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5889 -0.5043 0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1195 -2.7161 1.7366 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 2.7698 1.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 1.0419 -1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 -0.0164 -0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0690 0.8291 0.0892 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4183 -1.4104 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 -0.9404 -0.2495 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1036 -2.4291 0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5633 -2.5448 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7886 0.2818 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2515 -0.0908 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -2.7041 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 -3.3529 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9415 3.0092 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 0.4952 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0714 4.3345 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 0.8104 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3008 1.7666 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5671 2.1470 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1944 0.5508 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9823 0.8818 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 -1.7298 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 -1.3154 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4022 -0.8450 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 -2.6066 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4038 -2.4050 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0874 -3.5007 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 0.0781 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2216 0.0692 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8542 -4.3994 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1175 -3.1515 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0130 -3.2415 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 -0.6251 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 4.7479 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 5.0278 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6326 4.2156 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6894 0.2531 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 2.3163 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7369 1.5568 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5338 3.2037 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4192 1.9964 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 37 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 16 2 0 0 0 0
6 18 2 0 0 0 0
7 19 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
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4E,6S,7R)-6-acetyloxy-7-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
4.2 InChl
InChI=1S/C16H22O7/c1-4-5-15(19)23-13-7-8-14(22-11(3)17)12(18)6-9-16(20)21-10(13)2/h4-5,7-8,10,12-14,18H,6,9H2,1-3H3/b5-4+,8-7+/t10-,12-,13+,14+/m1/s1
4.3 InChlKey
DXWCPEHGKOCJTG-ZJKDSKJHSA-N
4.4 Canonical SMILES
C/C=C/C(=O)O[C@H]1/C=C/[C@@H]([C@@H](CCC(=O)O[C@@H]1C)O)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
