3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
0.1228 -1.5966 1.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8780 -1.0824 -1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5187 1.6197 -0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3836 -0.6649 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 -0.1077 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 -0.1273 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9171 -0.6992 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 -0.2132 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 -0.7133 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5957 -0.2078 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1637 -0.1681 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9145 0.2783 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 -0.6356 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7562 0.9858 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6970 -0.8420 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2191 1.6283 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0115 -0.1868 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4369 2.0770 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3330 1.1695 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9092 1.4773 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8500 -0.3502 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4561 0.8094 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4736 -2.4501 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 -1.7603 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3654 -0.4137 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6670 0.9853 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6501 -0.3271 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 -0.3665 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 0.9614 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9412 -0.4707 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9005 -1.7942 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7156 -0.8475 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 0.8054 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3082 0.4138 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 -1.2154 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 -1.6751 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3367 1.5142 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2314 -1.7447 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 2.3422 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6744 3.1364 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3809 2.3805 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2757 -0.8699 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3536 1.1923 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5683 2.5832 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5798 -2.5999 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2817 -3.0194 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3544 -2.8477 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
15 21 2 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptan-3-one
4.2 InChl
InChI=1S/C20H24O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3
4.3 InChlKey
TXELARZTKDBEKS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O
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 |
| 益智 |
Alpiniae Oxyphyliae Fructus |
- |
| 益智仁 |
Sharpleaf Galangal |
Alpinia oxyphylla |
7. 相关靶点
8. 相关疾病
