3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-0.2964 0.4591 -1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6947 0.5843 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1602 -0.9392 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8313 0.4892 0.6685 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6819 -0.8833 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8925 1.0657 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9583 -1.4130 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1618 0.5243 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4814 1.0919 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 0.6477 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 0.0878 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 -1.2603 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0807 1.0497 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7613 -1.6559 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3736 0.6540 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 -2.3094 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7466 2.5062 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7139 -0.6988 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5914 -1.3053 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 -1.2732 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 2.1614 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8738 0.7687 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9917 -1.1177 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -2.5082 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0351 0.8529 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2688 0.9388 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 2.1886 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 0.7556 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9889 -1.2613 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 0.8767 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0434 -2.7054 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1282 1.3860 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6701 -2.3542 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9259 -3.3041 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 -2.0998 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6242 3.1235 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 2.7170 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 2.8255 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7205 -1.0068 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 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 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 18 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
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide
4.2 InChl
InChI=1S/C14H21N3O/c1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17/h3-5,15H,6-10H2,1-2H3,(H,16,18)
4.3 InChlKey
NJKRFQIWDJSYOK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCNCC2
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
