3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-0.0832 -2.2291 -0.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 1.9519 -1.4472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 2.1237 -1.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9035 -2.1608 -1.6435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -0.1353 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0700 -0.8145 -0.3382 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3909 1.0935 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9527 -0.7584 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 1.6993 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7343 -0.1527 2.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 1.0762 2.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 1.7655 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4880 -0.4467 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1157 -2.7703 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1541 -4.2529 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4053 2.6055 -2.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 -0.1466 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9701 0.1962 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1284 0.4955 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5393 0.8599 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 -0.5163 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 -1.7092 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6510 2.6586 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8656 -0.6360 3.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 1.5485 3.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 -4.7027 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 -4.4686 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9837 -4.6811 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4324 2.6798 -3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9935 3.6138 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 2.0185 -3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6514 1.9381 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0010 0.3504 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0921 0.5821 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
13 17 3 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
18 19 3 0 0 0 0
19 20 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1R)-1-acetyloxyhexa-2,4-diynyl]benzoate
4.2 InChl
InChI=1S/C16H14O4/c1-4-5-6-11-15(20-12(2)17)13-9-7-8-10-14(13)16(18)19-3/h7-10,15H,1-3H3/t15-/m1/s1
4.3 InChlKey
LVKDGFWKAVTZOO-OAHLLOKOSA-N
4.4 Canonical SMILES
CC#CC#C[C@H](C1=CC=CC=C1C(=O)OC)OC(=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
