3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-1.0889 1.5720 -0.7566 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0890 -1.5709 -0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7681 -2.1433 -1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5603 -1.8941 1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5597 1.8933 1.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7689 2.1440 -1.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0253 -0.2276 0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 0.2266 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4637 1.0221 -1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4570 -1.0223 -1.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6086 -0.4418 0.4447 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6091 0.4424 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4842 0.1891 -0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4847 -0.1883 -0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0462 1.8006 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 -1.7999 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9612 0.0782 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 -0.0775 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5929 1.0452 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6984 0.9926 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6977 -0.9912 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -1.0446 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0623 -1.0932 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9571 -0.9419 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9574 0.9431 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0626 1.0952 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 -0.1261 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6920 0.1281 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8441 -3.3193 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5897 -1.6714 2.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5864 1.6672 2.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 3.3207 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8472 0.4117 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8442 -0.4135 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 0.2433 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2864 -0.2484 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 -0.4529 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 0.4530 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2847 -0.2541 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 0.2555 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 2.4507 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3135 2.3191 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7609 -2.4499 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3141 -2.3186 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0335 1.8798 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2129 1.7497 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 -1.7485 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 -1.8800 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8449 -3.7327 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4435 -4.0612 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3288 -3.1015 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5725 -1.6181 3.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1346 -0.7513 3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1071 -2.5127 3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1297 0.7458 3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 2.5066 3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 1.6143 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4462 4.0617 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3342 3.1035 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8489 3.7350 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4673 0.7017 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9202 0.7398 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5423 -0.8193 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4671 -0.7084 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9157 -0.7453 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5427 0.8137 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 25 1 0 0 0 0
5 31 1 0 0 0 0
6 26 1 0 0 0 0
6 32 1 0 0 0 0
7 27 1 0 0 0 0
7 33 1 0 0 0 0
8 28 1 0 0 0 0
8 34 1 0 0 0 0
9 33 2 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
20 26 1 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 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
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 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-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenyl] acetate
4.2 InChl
InChI=1S/C26H30O10/c1-13(27)35-25-19(29-3)7-15(8-20(25)30-4)23-17-11-34-24(18(17)12-33-23)16-9-21(31-5)26(36-14(2)28)22(10-16)32-6/h7-10,17-18,23-24H,11-12H2,1-6H3/t17-,18-,23+,24+/m0/s1
4.3 InChlKey
FEDJEJQAGQWOHV-XZUXRINTSA-N
4.4 Canonical SMILES
CC(=O)OC1=C(C=C(C=C1OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(=O)C)OC)OC
4.5 lsomeric SMILES
CC(=O)OC1=C(C=C(C=C1OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)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
