3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
1.2070 -1.9885 1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5226 2.1100 1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6222 1.1226 -1.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4081 2.1242 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5750 1.1577 -1.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 -1.0107 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 -0.3906 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 -0.3378 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8661 -1.1101 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4895 -0.3557 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1991 -0.9772 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 -1.0565 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1373 -0.5114 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0299 -0.4612 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7471 0.5313 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6750 -1.0134 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6241 0.5654 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5987 -0.9539 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9227 1.0854 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8508 -0.4595 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4746 0.5899 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8209 1.1146 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7952 -0.4044 -1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4064 0.6297 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 -0.9357 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3214 -2.0809 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 0.6716 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6411 -0.4321 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0775 0.7191 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1324 -0.4013 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 -1.0598 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 -2.1780 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 0.7007 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -0.4082 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 -1.0299 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 -2.1239 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3188 0.9209 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1955 -1.8290 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 0.9414 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -1.7575 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2696 -0.8548 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2402 -0.7913 -2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3216 2.3691 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8541 0.6549 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8627 2.3282 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8292 0.6987 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 19 1 0 0 0 0
2 43 1 0 0 0 0
3 21 1 0 0 0 0
3 44 1 0 0 0 0
4 22 1 0 0 0 0
4 45 1 0 0 0 0
5 24 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 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 20 2 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,7-bis(3,4-dihydroxyphenyl)heptan-3-one
4.2 InChl
InChI=1S/C19H22O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,21-24H,1-5,8H2
4.3 InChlKey
UHRUXUCWHIGENP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O)O)O)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 |
| 疣果豆蔻 |
Wartyfruit Amomum |
Amomum muricarpum |
7. 相关靶点
8. 相关疾病
