3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-0.0389 2.5100 -0.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8396 -1.3671 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 0.6612 0.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 -0.8452 0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5137 1.3399 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 -0.7005 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 0.4704 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 -1.5305 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 1.3456 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 -1.6619 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 0.6352 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6399 -0.0851 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 0.6862 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 -0.7594 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 0.0120 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 -0.7108 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 2.2962 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7793 1.5611 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 -0.6073 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2937 -1.2101 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5508 0.9849 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 0.3596 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 -1.7252 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 -2.4991 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 -1.8525 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6830 -1.1701 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7889 -2.6261 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0332 -0.1295 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6652 1.2463 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 -1.3190 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8237 0.0538 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 -1.8132 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone
4.2 InChl
InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)12(16)10-2-4-11(15)5-3-10/h2-5,15H,6-9H2,1H3
4.3 InChlKey
NGNUDVSZXGEJKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C(=O)C2=CC=C(C=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
