3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
2.7440 1.6890 0.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1153 0.2139 -0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0504 -0.2912 0.4481 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3908 0.9304 -0.7480 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 0.1618 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 -0.6825 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 -1.3934 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 1.3092 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3902 0.4698 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 -0.9935 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7902 0.2251 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 -1.8578 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0883 0.5487 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8714 -0.2936 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 -1.5059 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0274 1.4702 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -0.6649 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 0.5378 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 -0.9485 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 -1.5647 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 -2.2651 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 -1.7092 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 2.1955 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 1.5884 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3997 0.1329 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1490 1.3046 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 1.7342 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1977 0.9003 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6932 -2.8080 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0199 -2.1665 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8009 1.4929 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2171 2.2834 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 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 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
14 15 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
1-(1,3-benzodioxol-5-ylmethyl)piperazine
4.2 InChl
InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2
4.3 InChlKey
NBOOZXVYXHATOW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)CC2=CC3=C(C=C2)OCO3
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
