3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-4.3931 -0.5500 -0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9526 2.7179 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5696 0.9446 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 0.1908 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 0.6223 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 0.6978 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 1.4851 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1270 -0.0551 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 0.7132 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -0.7639 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 0.2063 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9584 -1.5908 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 1.1818 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2992 -0.0822 2.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2340 -1.0311 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3877 0.3550 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 -3.0731 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 -1.9689 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 0.8911 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 0.9151 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 -1.2304 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 0.0180 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 2.2585 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -1.1507 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8702 0.4630 3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3425 0.2397 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1165 -1.6637 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 0.7904 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -3.3685 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 -3.5725 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5574 -3.4373 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6008 -2.2064 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0946 -2.4237 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0644 -2.3813 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 7 2 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 2 0 0 0 0
6 19 1 0 0 0 0
8 11 1 0 0 0 0
9 11 2 0 0 0 0
9 20 1 0 0 0 0
10 12 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 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
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-methoxy-3-methylphenyl)-(3-methylphenyl)methanone
4.2 InChl
InChI=1S/C16H16O2/c1-11-5-4-6-13(9-11)16(17)14-7-8-15(18-3)12(2)10-14/h4-10H,1-3H3
4.3 InChlKey
BWPYBAJTDILQPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C(=O)C2=CC(=C(C=C2)OC)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
