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
-1.6459 -2.0679 1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 2.6810 -0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9952 -0.7413 0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 1.2558 0.4155 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 1.8893 0.3928 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0777 0.2984 -0.9015 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5715 0.4228 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 -1.4706 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0808 -0.9958 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -0.0767 0.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8156 -1.0615 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 1.5421 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 -0.1517 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7131 0.4436 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 -0.2546 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0732 1.7479 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 0.6825 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8754 -1.5872 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 0.3520 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0277 -1.9323 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9976 -0.9760 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 -0.0344 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7808 0.7729 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0505 1.1173 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6932 -1.1828 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 -2.5501 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1546 -1.0355 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8744 -1.6181 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 -0.3053 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 2.0409 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 -1.1927 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 0.3556 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 2.5954 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 2.7540 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 -2.3450 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 1.0958 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1660 -2.9586 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8850 -1.2659 -1.8100 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 16 1 0 0 0 0
5 17 1 0 0 0 0
5 34 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 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 33 1 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
(3S,8aS)-3-(1H-indol-3-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)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1
4.3 InChlKey
RYFZBPVMVYTEKZ-KBPBESRZSA-N
4.4 Canonical SMILES
C1CC2C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43
4.5 lsomeric SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43
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
