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
-0.2161 0.7315 -1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 0.7133 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 0.5847 0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6272 -1.1149 0.3300 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 0.4566 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 1.1277 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 -1.0481 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1640 0.4373 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 -1.7349 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3916 -1.0564 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 -0.8687 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 0.9159 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 1.1301 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 0.8301 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 -1.4391 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7055 0.3348 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 0.8999 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 2.1840 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5473 1.1029 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4887 -1.2014 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8049 -1.5311 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 0.5872 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0908 0.9002 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3919 -2.7873 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 -1.7238 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -1.2031 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 -1.5299 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 0.7664 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9058 -1.3618 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 -1.1508 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 2.0049 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1373 0.5372 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0746 2.2209 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 0.7147 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7947 -1.0634 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 -2.5290 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4751 0.5490 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0229 0.8197 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5133 -1.4579 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 5 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 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
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclohexyl-2-piperazin-1-ylacetamide
4.2 InChl
InChI=1S/C12H23N3O/c16-12(10-15-8-6-13-7-9-15)14-11-4-2-1-3-5-11/h11,13H,1-10H2,(H,14,16)
4.3 InChlKey
RTFADALJKSFJDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)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
