3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
-2.3173 2.5002 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 -2.7939 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 0.5553 -0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 -0.8444 0.7416 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2204 1.2568 -0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 -0.7750 -0.7125 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6707 -1.2672 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 1.0365 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4526 0.0232 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 0.4941 0.2541 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2789 1.3031 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3577 -1.5863 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 1.1358 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 0.6330 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 -0.4337 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 0.6105 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4414 -0.4604 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 0.8892 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5757 -1.2953 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6050 0.0472 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6490 -1.0288 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7500 -0.6842 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0087 -1.7413 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7983 -1.9900 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7772 2.0571 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1272 1.0305 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3658 0.3167 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5147 -0.0695 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 0.4044 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6321 -1.3317 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 0.9529 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1082 2.2263 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 2.0727 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 -1.1220 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 1.7267 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 -2.1374 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4499 0.2359 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5265 -1.6696 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1H-indol-2-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
4.2 InChl
InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)9-11-8-10-4-1-2-5-12(10)17-11/h1-2,4-5,8,13-14,17H,3,6-7,9H2,(H,18,20)
4.3 InChlKey
OAUYQLJZHZRZSL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2C(=O)NC(C(=O)N2C1)CC3=CC4=CC=CC=C4N3
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
