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
0.6000 1.3313 1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3757 -1.8767 0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0771 2.3328 -0.9426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4986 -2.0995 0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2850 1.4242 1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6572 0.1494 -0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3903 -0.2411 -0.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 -0.4423 -0.5138 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0034 0.3528 -0.3813 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0836 0.0205 0.7006 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8552 -0.5236 0.5467 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5329 1.6497 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 -1.8738 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 0.0542 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3314 -0.4458 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 -1.0477 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 1.1878 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1420 0.4618 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8881 -1.2818 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5229 1.2194 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 -1.0162 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5056 0.5333 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2515 -1.2104 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 0.1175 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0602 -0.3027 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1429 2.3822 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6617 -3.0952 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4232 2.7248 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4910 0.6447 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8783 -1.1296 -1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 -0.2391 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 0.5175 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 -0.6127 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7002 -0.2639 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 2.1479 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 2.3487 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5312 -2.5661 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5264 -2.2334 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9170 -1.9342 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5466 2.0517 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7147 1.1164 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 -1.9891 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6128 -1.8880 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7470 1.5554 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1376 2.3474 -2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6152 3.3251 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 -3.5280 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1459 -2.6717 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2990 -3.8878 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0778 3.3142 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4499 3.2221 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8765 2.6646 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2379 1.6833 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3968 0.0229 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5285 0.6075 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7616 -2.1774 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9531 -0.9453 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4292 -0.9207 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 14 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 35 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 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 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 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
4.2 InChl
InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1
4.3 InChlKey
MFIHSKBTNZNJIK-RZTYQLBFSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 厚朴 |
Officinal Magnolia Equivalent plant: Magnolia bilo |
Magnolia officinalis |
| 玉兰 |
Biond Magnolia |
Magnolia biondii [Syn. Magnolia fargesii] |
| 辛夷 |
Magnoliae Flos |
- |
7. 相关靶点
8. 相关疾病
