3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-1.1826 2.2831 0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -1.5837 -1.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0627 -0.9330 0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6881 -2.6085 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 0.4948 -0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5049 0.5581 -0.1336 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0649 -0.8629 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 0.6355 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2174 1.2494 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6090 -0.7227 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8360 -0.0521 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 0.9166 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 -0.0275 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8228 0.6715 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0073 -1.4000 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 2.2749 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5570 0.3846 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 2.6871 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0044 0.0345 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1887 -2.0370 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8674 1.7420 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1873 -1.3197 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6232 -0.6006 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8919 -0.3454 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8822 -1.4390 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 1.0383 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6155 -1.2930 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1282 -1.5278 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 1.6842 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1873 0.2018 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 -1.0864 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6894 1.7261 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 -1.9692 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 3.0357 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0871 3.7432 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7819 0.5929 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3326 -3.0907 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 2.1080 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1076 -1.8155 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3430 -1.6183 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2293 0.6401 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7589 -1.6220 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 25 1 0 0 0 0
3 42 1 0 0 0 0
4 25 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[3-[(3R)-3-benzyl-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C20H17NO4/c22-18-13-16(11-14-5-2-1-3-6-14)20(25)21(18)17-8-4-7-15(12-17)9-10-19(23)24/h1-10,12,16H,11,13H2,(H,23,24)/b10-9+/t16-/m1/s1
4.3 InChlKey
JKKQCBJRXUMCQL-ZNFPLGDCSA-N
4.4 Canonical SMILES
C1[C@H](C(=O)N(C1=O)C2=CC=CC(=C2)/C=C/C(=O)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
