3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
0.3380 1.0453 0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 2.2370 0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8411 2.7950 -0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 1.3436 0.7586 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3713 -0.0450 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 1.4119 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5690 0.4437 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 1.8275 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 -0.2000 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -1.1412 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 0.7122 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 -0.7300 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8134 -1.4835 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 -2.4248 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 -2.5960 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4448 -0.1932 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 -1.6355 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 -1.3672 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 1.3807 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7922 2.4357 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 1.3750 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8452 0.6485 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9875 -1.0189 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3289 1.6223 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -0.9517 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6027 -1.6173 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7541 -3.2910 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 -3.5954 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1178 0.0153 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 -2.5499 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7206 3.0967 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 -2.0724 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 31 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 2-hydroxy-2-phenylacetate
4.2 InChl
InChI=1S/C15H14O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1-10,14,16H,11H2
4.3 InChlKey
JFKWZVQEMSKSBU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)C(C2=CC=CC=C2)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
