3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
4.9106 0.9738 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 -2.0638 0.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 -0.1239 -0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4093 -0.1660 0.3011 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2145 0.6049 0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 0.6241 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5547 -0.9777 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2496 -0.9175 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1066 1.4461 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8150 -0.1461 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0322 -0.0127 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1946 -0.8462 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5721 1.2907 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -0.8993 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 1.6573 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 -0.4438 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 -0.0555 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 1.3279 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2789 -1.4727 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7705 -1.7646 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 -1.6457 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 -1.4978 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9035 2.2322 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 1.9480 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6350 -0.8136 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6547 0.5427 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1004 0.7370 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0830 0.4900 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 1.1909 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8084 1.6132 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6588 1.8006 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4936 -1.9791 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 -0.6761 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 2.7327 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 1.4084 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5061 -0.7197 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 -0.9129 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-morpholin-4-yl-3-piperazin-1-ylpropan-1-one
4.2 InChl
InChI=1S/C11H21N3O2/c15-11(14-7-9-16-10-8-14)1-4-13-5-2-12-3-6-13/h12H,1-10H2
4.3 InChlKey
LDHALCOGQHPMNU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)CCC(=O)N2CCOCC2
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
