3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
6.4111 -1.1883 -0.1109 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.4089 1.1908 0.1283 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 1.9221 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0101 -1.9128 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 0.3682 0.3162 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3316 -0.3673 -0.3066 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 -1.3788 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8776 -1.0029 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8763 1.0036 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 1.3797 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 0.7541 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6543 -0.7528 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6828 -0.3490 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6915 0.3404 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 0.2192 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -0.2264 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6622 -2.3658 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -1.4305 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5413 1.0262 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 1.7348 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 -1.0260 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6811 -1.7339 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 2.3663 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0779 1.4326 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4283 -1.0526 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6581 -0.8816 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 0.8265 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 1.0837 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3526 0.9376 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1520 0.6968 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1460 -0.7290 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3763 -0.9226 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one
4.2 InChl
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2
4.3 InChlKey
NJBFOOCLYDNZJN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C(=O)CCBr)C(=O)CCBr
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
