3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
-1.7197 0.6870 2.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0259 0.4975 -1.7772 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2215 0.7429 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0914 0.7850 0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -0.6741 0.2161 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9691 -0.6136 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 -0.2930 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0159 0.3437 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 -2.0455 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1641 0.2729 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5949 1.0484 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 -1.2878 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 1.3966 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5304 -0.9396 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9085 0.4027 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1584 -0.3232 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3055 -1.5967 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 -0.1626 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 -2.8750 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9984 -2.1338 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5877 -2.1933 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 1.4433 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1331 1.8492 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9243 -2.3404 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2290 2.4441 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2296 -1.7611 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9911 -0.8821 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1679 -0.9739 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1531 0.1284 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-(4-methoxyphenyl)-3-methylpyrrolidine-2,5-dione
4.2 InChl
InChI=1S/C12H13NO3/c1-12(7-10(14)13-11(12)15)8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,14,15)/t12-/m0/s1
4.3 InChlKey
SRYDZQRKZLMKRO-LBPRGKRZSA-N
4.4 Canonical SMILES
C[C@]1(CC(=O)NC1=O)C2=CC=C(C=C2)OC
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
