3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
2.3482 -1.4325 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6067 0.8518 -0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 -2.2890 2.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 -0.9063 -2.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3439 2.8565 1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 3.5790 -0.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7323 -0.4912 0.9731 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8647 0.9220 0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5535 1.6311 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0056 -0.9940 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0052 -1.5938 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 1.9234 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 1.9929 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 -2.0254 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4564 -1.3285 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7320 -1.9267 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1832 -2.1920 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9121 -1.4949 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5130 2.5776 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 2.6471 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 2.9394 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1948 -2.1050 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9923 -0.8586 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 -2.7259 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6064 -0.6574 -3.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3136 1.8670 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9309 -0.7665 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 -0.4310 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 1.5640 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 -0.3068 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8361 -1.9773 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -1.1230 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 1.6536 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 1.7922 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4943 0.5177 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8695 -2.5225 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3944 -1.3019 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2642 2.9237 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 -2.4027 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5615 -2.9466 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7939 0.0134 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3897 -2.8878 3.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 -3.6867 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 -1.9564 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 -1.5713 -4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1235 0.1559 -3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3823 -0.3250 -4.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 3.7467 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 2.2178 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 0.9198 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 1.7194 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 0.1614 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1723 -1.6065 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 21 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
13 20 2 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 27 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 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 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3
4.3 InChlKey
ULZFTGWWPHYLGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC
4.5 lsomeric SMILES
-
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 |
| 肉豆蔻 |
Nutmeg |
Semen Myristicae |
7. 相关靶点
8. 相关疾病
