3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-0.9456 1.0062 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 -1.4991 1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1205 1.8875 1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 0.1433 0.3043 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9107 -0.7140 -0.8724 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 0.8260 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 -1.2397 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7093 0.6903 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -1.3315 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 0.0074 0.2137 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2274 0.7670 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 -0.7754 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2187 0.5024 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 -0.7169 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 1.2684 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 -1.1910 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 0.7996 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 -0.4306 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0879 0.3714 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5186 1.8852 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6784 -1.7065 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9407 -1.8175 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 1.2544 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 1.1211 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 -2.3845 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 -0.8479 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 -0.6154 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5727 -0.7712 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2089 -1.5032 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 -0.1224 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8947 2.2233 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1798 -2.1436 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2150 1.3910 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8527 -0.7947 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 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 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-piperazin-1-ylmethanone
4.2 InChl
InChI=1S/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2/t12-/m1/s1
4.3 InChlKey
FLUPDJNTYCSBJZ-GFCCVEGCSA-N
4.4 Canonical SMILES
C1CN(CCN1)C(=O)C2COC3=CC=CC=C3O2
4.5 lsomeric SMILES
C1CN(CCN1)C(=O)[C@H]2COC3=CC=CC=C3O2
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
