3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
4.7697 1.0657 -0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 2.0041 0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 -1.0112 -2.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 -0.1234 0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8601 -0.9352 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7975 -1.4705 -1.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0393 2.6134 -1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3777 -0.4205 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -0.2572 0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9643 -0.5565 1.1572 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4829 -0.2086 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 1.1064 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 -2.0305 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 -1.2630 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 0.6287 -0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1773 0.1108 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0505 -2.9339 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 -2.5974 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 0.2865 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6933 0.8110 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1412 0.4285 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7047 0.0634 -0.0662 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5128 -0.7674 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2071 1.7829 2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1303 -0.4166 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 2.8915 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5716 -1.7461 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2666 0.3515 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 4.2893 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9461 -1.6956 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 -0.0091 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5404 0.2051 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 -1.2348 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 1.3323 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 1.9334 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1437 -2.1817 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 -2.3458 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 0.4866 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 -3.9358 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4284 -3.2981 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 1.2603 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 -0.4116 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6857 0.9400 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 1.5849 3.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 1.7039 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 2.8089 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 -2.6334 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4466 1.4055 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7011 4.3974 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 4.9927 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 4.5199 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7211 -2.4387 0.3462 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 15 1 0 0 0 0
2 26 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 23 2 0 0 0 0
7 26 2 0 0 0 0
8 28 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-2-[(3aS,7aR)-1,4-dioxo-7,7a-dihydro-3H-2-benzofuran-3a-yl]-1-[(2R)-2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl] acetate
4.2 InChl
InChI=1S/C22H22O8/c1-12-8-16(14-6-7-27-10-14)30-21(26)19(12)17(29-13(2)23)9-22-11-28-20(25)15(22)4-3-5-18(22)24/h3,5-7,10,15-17H,4,8-9,11H2,1-2H3/t15-,16+,17-,22+/m0/s1
4.3 InChlKey
LDAPWINSHSPWIW-DVSDUFGPSA-N
4.4 Canonical SMILES
CC1=C(C(=O)O[C@H](C1)C2=COC=C2)[C@H](C[C@@]34COC(=O)[C@@H]3CC=CC4=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
