3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
1.0968 -1.0994 -0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1256 1.9237 -0.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6524 -1.7846 1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7601 -1.7386 -1.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0464 0.5460 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9842 -0.2121 0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4286 -0.2613 -1.7571 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5098 1.4082 -0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6319 0.6043 0.6563 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5718 -0.2867 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4759 0.2372 -0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4962 0.5403 -0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0025 -1.5267 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 1.9940 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9609 0.3162 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9596 0.3372 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 -0.7800 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 -0.6165 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6624 1.4857 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 1.1029 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 -0.7071 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0506 -0.8043 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0342 1.5588 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 0.9154 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7066 0.4623 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6649 -0.0382 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 -1.8615 2.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 -3.0591 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8414 0.1414 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8488 0.5985 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2935 0.2699 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2720 0.3338 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 0.4217 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 -0.5132 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 0.8739 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 0.3187 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 -2.2142 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 -2.0700 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2975 2.3042 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 2.7531 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1039 -1.6958 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2251 -1.2168 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 2.3473 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0202 1.8444 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5724 2.4735 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3989 1.5135 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7271 -1.9155 2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2696 -0.9991 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2758 -2.7710 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2449 -3.0588 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7803 -3.4773 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3975 -3.6843 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5242 -0.3744 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9032 -0.0443 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5263 1.3123 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4144 0.5771 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9368 0.9639 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5184 -0.7135 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 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
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(3S,3aR,6S,6aR)-6-(4-acetyloxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] acetate
4.2 InChl
InChI=1S/C24H26O8/c1-13(25)31-19-7-5-15(9-21(19)27-3)23-17-11-30-24(18(17)12-29-23)16-6-8-20(32-14(2)26)22(10-16)28-4/h5-10,17-18,23-24H,11-12H2,1-4H3/t17-,18-,23+,24+/m0/s1
4.3 InChlKey
KABPASQHFAUTDF-XZUXRINTSA-N
4.4 Canonical SMILES
CC(=O)OC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC(=O)C)OC)OC
4.5 lsomeric SMILES
CC(=O)OC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC(=O)C)OC)OC
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
