3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-0.3434 -2.1120 0.6473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 -3.6097 -1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7458 0.5478 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7460 0.4906 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 0.7856 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1738 0.8112 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 0.2816 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -1.0145 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6824 1.1611 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5938 1.0149 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0699 0.9922 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9884 0.3788 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 1.4467 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 0.2175 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 1.2852 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6998 0.6706 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 -3.3477 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 1.3476 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7306 -0.3921 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0186 -0.3160 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8117 1.4227 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2120 1.7354 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4431 -0.0070 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9191 1.6171 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 -0.1303 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 -1.0711 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 -1.1162 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4833 2.0919 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6866 1.9633 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8909 0.2057 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2951 1.0314 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6969 0.0207 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 1.9272 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0320 -0.2613 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0754 1.6378 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7277 0.5449 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 -4.1036 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2Z)-2-benzylideneheptyl] formate
4.2 InChl
InChI=1S/C15H20O2/c1-2-3-5-10-15(12-17-13-16)11-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3/b15-11-
4.3 InChlKey
AWNFWGNFOOJDNO-PTNGSMBKSA-N
4.4 Canonical SMILES
CCCCCC(=CC1=CC=CC=C1)COC=O
4.5 lsomeric SMILES
CCCCC/C(=C/C1=CC=CC=C1)/COC=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
7. 相关靶点
8. 相关疾病
