3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-4.8742 -2.2669 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5592 2.3290 0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5626 2.5625 0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9468 -1.5756 1.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 0.0351 0.4273 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 -1.5331 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8583 0.0420 -0.5910 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 -1.4039 -0.6007 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 -1.1205 -0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8593 -1.6372 0.9881 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0770 -2.2868 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3729 -0.2572 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2606 -1.2059 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9706 1.2892 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0802 1.2530 -0.8369 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9594 2.4917 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 -1.5100 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8828 -1.3587 -0.4558 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3718 0.0601 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5647 -2.0539 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.3133 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 1.1146 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9144 1.6211 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 2.4224 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2723 2.6756 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 -0.9634 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 -2.2057 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 -2.6998 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8179 -3.0982 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8487 -0.2847 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 0.5322 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 1.1649 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0559 -1.4080 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8656 0.0732 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7530 2.4415 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3744 3.4027 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -1.2946 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1264 -1.9281 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1199 3.3593 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 -1.5439 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6525 -2.0714 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 -3.0881 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9743 -0.4996 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 0.9474 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7654 1.8183 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 3.2434 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6234 3.6938 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 16 1 0 0 0 0
3 39 1 0 0 0 0
4 17 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 13 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
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(1-phenylethyl)urea
4.2 InChl
InChI=1S/C17H22N4O4/c1-10(11-5-3-2-4-6-11)18-17(25)19-12-7-14-15(23)20-13(9-22)16(24)21(14)8-12/h2-6,10,12-14,22H,7-9H2,1H3,(H,20,23)(H2,18,19,25)
4.3 InChlKey
AGGKBDWGEXEBOT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)NC(=O)NC2CC3C(=O)NC(C(=O)N3C2)CO
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
