3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
-3.2273 2.2362 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0014 -1.0132 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 0.1008 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 -2.2780 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 1.3086 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8534 -3.4151 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2130 1.5575 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3730 0.6862 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 2.3211 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 -0.3302 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 0.8885 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 -1.1588 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 0.0600 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5699 -0.9637 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8737 -0.6479 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 -1.2772 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6331 -0.2881 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2335 0.3893 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 -2.6241 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1970 -2.0378 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0588 -3.7083 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7291 -3.1192 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1233 -4.2900 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 2.4532 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7056 3.1751 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0139 -0.4921 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 1.6824 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 -1.9555 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 0.2117 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 -1.6088 -0.3214 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 4 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 2 3 0 0 0
5 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzylidenehexanal
4.2 InChl
InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3
4.3 InChlKey
GFBCBQNBXRPRQD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(=CC1=CC=CC=C1)C=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
7. 相关靶点
8. 相关疾病
