3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 1 0 0 0 0 0999 V2000
-4.6818 0.5492 -0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 -0.3206 0.4779 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0555 -0.6308 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0546 -0.4835 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 -0.5358 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 1.1080 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 -0.7743 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 0.0973 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9339 -0.3044 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5924 -0.2590 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8917 1.5540 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6878 -1.0126 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0439 -1.6564 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 0.0297 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 0.5069 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 -1.1903 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4491 -1.5647 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 0.1303 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 1.3505 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9166 1.2414 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2567 1.8424 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -1.8205 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2911 -0.9809 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8110 -1.3256 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6201 -0.0261 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3870 0.3020 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 1.8938 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5379 2.1510 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 1.7871 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 2 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3,7-dimethyloct-6-enal
4.2 InChl
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
4.3 InChlKey
NEHNMFOYXAPHSD-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)CC=O
4.5 lsomeric SMILES
C[C@H](CCC=C(C)C)CC=O
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 |
| 佛手 |
Finger Citron |
Fructus Citri sarcodactylis |
| 葡萄柚 |
Grapefruit |
Citrus paradisi |
7. 相关靶点
8. 相关疾病
