3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
3.2577 2.2712 -0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4308 0.3147 -2.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -2.4085 0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 2.1696 -0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -1.2201 -0.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 -0.8812 0.7125 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5451 -0.1695 0.1799 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 0.3075 1.0688 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9675 -1.1768 0.8785 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2023 0.4530 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6938 1.0156 0.2068 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6265 -1.8641 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9370 0.0312 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 -2.4596 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 -1.2414 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 3.2874 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9379 -0.1922 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 0.9783 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6289 -1.4009 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9895 0.9399 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0002 -1.4393 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6806 -0.2688 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8816 2.9540 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7180 0.5990 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 -1.5483 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 1.1646 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 0.7592 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6503 1.0953 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4937 -2.7892 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 -2.0881 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2474 -3.1614 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7085 -2.8755 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2399 -2.2795 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0980 4.2319 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 3.0662 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5377 3.3985 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 0.7465 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1845 -2.3518 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5262 1.8474 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5399 -2.3797 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7483 -0.2988 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 3.8516 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8817 3.2585 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 2.4001 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,6aS)-3-methoxy-N-(2-methoxyphenyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
4.2 InChl
InChI=1S/C16H21N3O4/c1-18-12-9-19(8-10(12)14(23-3)15(18)20)16(21)17-11-6-4-5-7-13(11)22-2/h4-7,10,12,14H,8-9H2,1-3H3,(H,17,21)/t10-,12+,14-/m0/s1
4.3 InChlKey
ALWSQCNQRIENPQ-SUHUHFCYSA-N
4.4 Canonical SMILES
CN1[C@@H]2CN(C[C@@H]2[C@@H](C1=O)OC)C(=O)NC3=CC=CC=C3OC
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
