3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.2939 -2.7611 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 2.5498 1.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 0.6018 1.4528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9952 -0.8435 0.6952 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 -0.6959 0.8731 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9590 -0.5898 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 -1.5336 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0644 0.5500 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -0.2176 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0948 1.3455 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2085 -1.6298 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 1.2584 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3912 -1.2150 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7916 1.1249 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3889 0.6969 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7417 -0.8700 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1418 1.4702 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1170 0.4727 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4191 0.3380 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5444 0.5227 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6047 -0.1950 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7299 -0.0104 -2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7602 -0.3692 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2048 -1.1821 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 -1.5476 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 0.1335 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 1.0841 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 -1.4457 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 -1.5696 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9753 -2.6951 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 2.3457 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1116 -2.2646 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 1.9119 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5009 -1.6465 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4342 2.5156 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1684 0.7416 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3193 0.4793 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7503 0.7976 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4078 -0.4720 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8510 -0.1463 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6834 -0.7839 -1.6377 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 27 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 3 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-benzyl-6-benzylidene-1-methylpiperazine-2,5-dione
4.2 InChl
InChI=1S/C19H18N2O2/c1-21-17(13-15-10-6-3-7-11-15)18(22)20-16(19(21)23)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,20,22)/t16-/m0/s1
4.3 InChlKey
UQQIPIPADMCILH-INIZCTEOSA-N
4.4 Canonical SMILES
CN1C(=CC2=CC=CC=C2)C(=O)N[C@H](C1=O)CC3=CC=CC=C3
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
