3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
0.7861 1.6468 0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2982 -1.5587 0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5625 -1.9202 1.2786 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2901 2.0488 -1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7111 -2.0787 -1.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 2.0268 0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7952 -0.0043 -0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2566 0.0280 -0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3912 -0.4123 -0.4027 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8516 0.4347 -0.4521 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2251 0.2743 0.6873 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7307 -0.1917 0.6387 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3364 1.8183 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 -1.7765 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7103 0.2002 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 -0.1329 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 1.1668 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 -0.8350 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9792 0.9295 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7901 -1.1414 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8370 -0.9038 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6995 1.0983 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1511 -1.0874 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3404 0.9836 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 0.0628 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9263 -0.0250 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8543 -2.8661 2.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 3.0724 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8483 -3.1279 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4094 3.0149 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2137 -0.7443 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 -0.4347 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 0.4033 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0178 -0.1471 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 0.2827 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 2.4610 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0273 2.3223 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 -2.3902 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4632 -2.3305 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 1.9435 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 -1.5578 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4684 1.6843 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 -1.9386 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4837 -0.7517 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5854 -3.6020 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1099 -3.4142 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 -2.3988 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 2.6651 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0021 3.6784 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 3.7418 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0700 -2.7570 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4365 -3.6901 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4606 -3.8285 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 2.5967 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 3.5316 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1531 3.7678 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9052 -1.7912 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8034 -0.3045 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3051 -0.7051 -1.4939 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 23 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 31 1 0 0 0 0
8 26 1 0 0 0 0
8 44 1 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 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3/t14-,15-,21+,22+/m0/s1
4.3 InChlKey
AJMQKDTUOKAQNT-ZYNNUQKQSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)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
