3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
1.4925 -3.6235 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 0.7522 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6093 -0.3890 1.0986 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 -2.4610 -0.2981 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -1.2836 0.4418 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1559 -0.6326 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 -2.5805 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 0.3460 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 -1.3388 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 -0.2112 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 1.6847 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5611 -0.0853 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 -1.2640 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4237 -0.1437 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 2.5922 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5645 0.8223 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 2.1610 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 -0.1512 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4437 0.9260 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1661 0.9110 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 1.9882 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1860 1.9807 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 -1.5311 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5892 -1.3964 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3950 -0.1283 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0002 0.3111 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9193 -3.2723 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 2.0344 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 -1.1260 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9154 -2.0905 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6763 3.6346 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5937 0.4865 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 2.8675 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 -0.9778 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7783 0.9460 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8366 0.9055 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3403 2.8212 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8721 2.8078 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,6E)-3-benzyl-6-benzylidenepiperazine-2,5-dione
4.2 InChl
InChI=1S/C18H16N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-11,16H,12H2,(H,19,22)(H,20,21)/b15-11+/t16-/m1/s1
4.3 InChlKey
KJPNWHSBPATWCY-RBFDBLARSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C[C@@H]2C(=O)N/C(=C/C3=CC=CC=C3)/C(=O)N2
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
