3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
2.5360 0.3968 -0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2613 -1.8714 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 -0.6144 0.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 0.3471 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 -0.4705 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5680 1.6675 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8157 0.0467 1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 0.0421 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.7378 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 0.8419 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 -1.5266 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 1.0983 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 -1.2704 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8026 0.3091 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 1.7414 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4203 -0.4466 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5997 1.6615 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5779 1.8668 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0339 2.5014 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 0.1098 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4286 -0.9545 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 0.7558 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 1.6914 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1980 -2.5567 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8057 2.1337 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 -2.1098 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 2.1958 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9086 2.3249 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4130 1.7299 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 9 2 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 4-acetylbenzoate
4.2 InChl
InChI=1S/C12H14O3/c1-8(2)15-12(14)11-6-4-10(5-7-11)9(3)13/h4-8H,1-3H3
4.3 InChlKey
DQQVADFLIZSTDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C1=CC=C(C=C1)C(=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
