3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
4.9129 -0.9468 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2450 -1.9140 1.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2793 2.4729 2.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 3.7037 0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1496 -0.8431 -2.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 -2.4480 1.9014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 -1.4637 -0.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 0.0465 -0.8030 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5993 -0.9620 0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2562 -0.3925 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 1.4744 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8783 -2.2048 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 -1.3315 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 2.0885 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3852 -2.0067 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8370 1.9338 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0631 2.8004 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 -2.3222 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1963 -1.5119 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4144 2.5137 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2070 3.3779 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9224 3.2164 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -1.3282 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7655 -2.1387 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 -1.6417 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 3.2293 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 0.5730 -2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7361 -1.4099 2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 -2.5647 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 0.0137 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 -0.5212 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1843 -1.1775 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8598 0.4246 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 2.1110 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 1.5163 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 -2.5136 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 -3.0613 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 1.4011 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 2.9091 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 -2.7074 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4053 -1.2791 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6117 3.9304 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 2.5925 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5668 4.0918 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 0.9906 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 0.7955 -3.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 1.0289 -2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 -1.0792 3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3627 -1.8071 3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2535 -0.5630 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3646 -3.4299 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5478 -2.2683 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 -2.8295 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 22 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 25 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 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 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 24 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
26 43 1 0 0 0 0
26 44 1 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
4.3 InChlKey
GMLDZDDTZKXJLU-JKSUJKDBSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
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 |
| 荜澄茄 |
Litseae Fructus |
- |
| 蚕沙 |
Bombyx Mori L. |
- |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 峨参 |
Woodland Beakchervil |
Anthriscus sylvestris |
| 红柴胡 |
Red Thorowax |
Bupleurum scorzonerifolium |
7. 相关靶点
8. 相关疾病
