3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
-2.4887 -1.4428 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2048 -2.1584 -1.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 1.7625 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 0.5851 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8077 3.0627 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3097 -0.7160 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3674 4.2332 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 -1.2306 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -1.4240 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3636 5.5205 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 -1.0513 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -0.2836 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6998 -1.4698 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2315 0.0711 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 -1.1151 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 -0.3446 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 -1.9117 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5042 -2.0871 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 1.8782 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8772 1.5736 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 0.8357 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 0.4565 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 3.2824 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 2.9393 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 4.3762 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 4.0119 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 -2.1796 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 -0.5137 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 -2.3545 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7665 6.3445 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9790 5.4204 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 5.7881 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 0.0475 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1141 -2.0705 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8277 0.6712 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4246 -1.4385 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7863 -0.0683 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5925 -1.1258 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9951 -2.8167 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5092 -2.4578 1.1452 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 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 3 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 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 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzylideneheptyl acetate
4.2 InChl
InChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3
4.3 InChlKey
CMJSVJIGLBDCME-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(=CC1=CC=CC=C1)COC(=O)C
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
