3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
0.7234 0.4489 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3761 -1.3011 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5096 -0.7416 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 -0.3694 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6291 0.2981 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 -0.0106 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 1.4214 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 -0.9797 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8423 1.2670 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 -1.1340 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6433 -0.1699 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6161 -0.2267 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 -0.1717 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 0.1765 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9671 0.1198 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6561 0.3213 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7568 1.0518 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 -1.3242 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2984 -1.3644 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0253 2.4190 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 -1.8964 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 2.1674 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 -2.1392 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 -0.2774 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 -0.3786 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5307 0.3342 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 0.2334 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7080 0.5914 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5970 1.6565 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5853 1.6358 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8005 0.7216 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 11 2 0 0 0 0
4 12 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 2 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-phenylmethoxyphenyl)ethanone
4.2 InChl
InChI=1S/C15H14O2/c1-12(16)14-7-9-15(10-8-14)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
4.3 InChlKey
MKYMYZJJFMPDOA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2
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
