3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
0.6381 2.5908 1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3646 -2.6281 0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 -0.1148 -0.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 0.7755 -1.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -0.8308 0.7715 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 0.8144 0.5085 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4014 0.5137 0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1372 -0.4469 -0.2053 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7017 0.9788 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7681 1.4148 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1550 -1.4212 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -0.9625 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9056 0.4091 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4704 1.1061 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4314 -0.8042 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5372 -0.0016 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5850 0.5786 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5459 -1.3316 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1227 -0.6402 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 0.5059 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8254 -0.2773 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 2.0733 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7343 0.7192 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 -1.4357 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 1.3788 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 -1.1180 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 -1.9231 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0578 2.0548 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 -1.3484 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0337 1.1166 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9662 -2.2795 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9908 -1.0507 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4104 0.5004 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetic acid
4.2 InChl
InChI=1S/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)/t9-,10-/m0/s1
4.3 InChlKey
VNHJXYUDIBQDDX-UWVGGRQHSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC(=O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC(=O)O
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
