3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
2.0129 -2.8854 0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9729 2.8687 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5192 2.0084 0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5568 -1.9890 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9191 -0.2107 0.9441 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9162 0.2583 0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 -0.6714 -0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4092 0.6415 -0.5523 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0790 -0.7881 -2.0500 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0818 0.7463 -2.0563 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9083 -0.5604 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9218 0.5373 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2058 -1.2854 -2.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2033 1.2345 -2.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6247 -1.6728 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 1.6650 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5627 0.6756 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5817 -0.6883 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9053 0.7970 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 -0.7863 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 -1.5516 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9459 1.5670 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 -0.3166 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6056 0.3413 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 -3.1865 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3248 3.1692 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1547 2.3085 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2053 -2.2884 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2005 0.1168 2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1935 -0.0546 2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0757 -1.4673 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 1.4397 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 -1.3496 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 1.3057 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 -2.3297 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 -1.2375 -4.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 -0.6933 -2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 1.1743 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 2.2815 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1195 0.6442 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 1.5751 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 -1.5948 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5153 -2.4200 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 2.4464 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1339 -3.4375 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7681 -2.3502 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 -4.0547 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 4.0007 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 3.4762 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7581 2.3139 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 2.3122 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 3.3044 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9486 1.5852 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9894 -1.5545 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4793 -2.3092 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6651 -3.2768 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8111 -0.6570 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2857 0.1707 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7704 1.0894 2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7767 -1.0317 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7878 0.7180 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2787 -0.0910 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 20 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 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 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
14 40 1 0 0 0 0
15 21 2 0 0 0 0
16 22 2 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 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 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1R,2R,3R,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene
4.2 InChl
InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1
4.3 InChlKey
WCERJEZPIONOJU-LHEXPUQLSA-N
4.4 Canonical SMILES
CC1C(C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@H]([C@@H]1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C
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 |
- |
| 柳叶木兰 |
Willowleaf Magnolia |
Magnolia salicifolia |
| 石荠宁 |
Scabrous Mosla |
Mosla scabra [Syn. Mosla punctata] |
7. 相关靶点
8. 相关疾病
