3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-4.9383 0.1344 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5878 -1.3909 -1.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 3.9123 1.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 -3.5991 -1.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1167 2.7367 -0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -2.4373 0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 0.7142 0.6461 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7153 -0.5600 -0.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1325 0.7535 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4231 1.9450 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3136 -1.7947 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1598 -0.6705 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9437 2.1588 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 -1.9686 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 2.9440 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 1.5667 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -2.7103 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0985 -1.3838 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1242 3.1414 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 -2.8708 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0657 1.7643 -1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -1.5446 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 2.5516 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 -2.2880 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 3.2508 2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2678 -2.8937 -2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 2.0990 -2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7873 -3.5603 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 0.6951 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1178 -0.4703 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5017 1.7655 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2377 0.1702 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9231 1.8862 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 2.8455 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 -2.6967 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 -1.7683 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 3.4033 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 0.9681 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 -3.1639 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 -0.8134 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 1.2782 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -1.0885 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 3.9958 2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 2.4935 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5918 2.7880 2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9942 -2.1216 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 -3.6075 -3.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4180 -2.4419 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6422 1.0079 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7752 2.3523 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3006 2.4819 -3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4290 -4.4948 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8793 -3.5447 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4861 -3.5026 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3/t16-,17+/m0/s1
4.3 InChlKey
SNAOLIMFHAAIER-DLBZAZTESA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)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 |
| 峨参 |
Woodland Beakchervil |
Anthriscus sylvestris |
| 台湾杉 |
Cryptomeria-like Taiwania |
Taiwania cryptomerioides |
| 樟树皮 |
Camphortree Bark |
Cinnamomum camphora |
7. 相关靶点
8. 相关疾病
