3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
4.0937 -1.7206 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3907 1.9777 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 1.0438 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7823 1.5237 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 -0.4118 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 0.4850 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 0.3992 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 0.2482 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 0.7889 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6483 -0.8887 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 -0.4962 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0789 -2.1313 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 -0.9866 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5356 0.1687 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 2.1098 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 2.9688 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 1.4861 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 2.3029 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 -1.0244 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9044 -1.1268 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5171 0.7174 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3134 0.9320 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 1.1332 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 0.2696 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8874 0.0347 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 1.7115 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 0.4574 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 -2.9828 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 -2.3608 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9817 -2.0176 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7850 -0.0296 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 -1.5267 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8744 -1.5490 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4174 0.8656 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8815 0.6998 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2769 -0.5868 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 6 2 0 0 0 0
3 9 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 2 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E)-6,10-dimethylundeca-5,9-dien-2-one
4.2 InChl
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
4.3 InChlKey
HNZUNIKWNYHEJJ-FMIVXFBMSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=O)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CCC(=O)C)/C)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 |
| 葡萄 |
Rose Apple |
Fructus Syzygii |
| 樱桃番茄 |
Cherry Tomato |
Lycopersicon esculentum var. cerasiforme |
7. 相关靶点
8. 相关疾病
