3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-0.5254 -2.8104 -0.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 2.0970 -0.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 0.9575 0.4344 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6534 -0.6808 -0.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9970 0.0439 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 -1.5939 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8303 -1.5135 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 -1.0075 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 2.1900 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7325 1.2632 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1991 0.2864 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 -1.7533 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 0.8345 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9445 -1.2053 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2896 0.0886 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 2.8036 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3890 0.0176 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2550 -0.7308 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1343 0.5694 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1669 -2.2420 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 -0.8780 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -2.0683 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 1.9962 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 2.7164 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5402 2.8717 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 0.3513 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 1.9307 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0247 1.7393 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 0.8322 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 -2.7611 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6235 -1.7854 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2396 0.5103 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 3.7908 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 2.9697 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 2.3145 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 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 11 2 0 0 0 0
8 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one
4.2 InChl
InChI=1S/C13H19NO2/c1-10(9-14(2)3)13(15)11-6-5-7-12(8-11)16-4/h5-8,10H,9H2,1-4H3/t10-/m0/s1
4.3 InChlKey
YHCVGGJYRMYIGG-JTQLQIEISA-N
4.4 Canonical SMILES
CC(CN(C)C)C(=O)C1=CC(=CC=C1)OC
4.5 lsomeric SMILES
C[C@@H](CN(C)C)C(=O)C1=CC(=CC=C1)OC
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
