3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.2067 0.4325 1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 3.9029 -1.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 -1.1714 1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 -2.8994 -0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0928 2.3190 0.2338 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 0.6765 0.1679 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2389 1.9162 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 1.0967 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7287 0.1960 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 2.8498 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1604 2.9841 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 2.6139 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8123 -0.6662 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 1.1403 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6238 -2.0386 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 -0.0765 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5661 0.6624 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9168 0.2904 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6278 -2.8375 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9884 -0.8752 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8656 -0.6998 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2162 -1.0720 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8100 -2.2558 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1906 -1.5670 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1607 -1.2045 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7394 -3.7170 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -0.1193 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 1.6730 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 2.4213 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 1.0383 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 -0.3885 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4585 2.7236 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9965 4.0669 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9892 2.9165 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 3.1888 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7057 -2.5014 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1369 0.9967 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0910 1.3357 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1597 0.6660 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4888 -3.9123 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9093 -0.4225 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 -1.6853 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5918 -2.8777 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8001 -1.6115 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5051 -0.1944 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2364 -1.8503 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 -3.4442 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0930 -4.7448 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6689 -3.7167 -1.1013 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 21 1 0 0 0 0
3 25 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
4.2 InChl
InChI=1S/C21H23NO4/c1-25-18-9-8-16(13-19(18)26-2)10-11-22-20(23)14-17(21(22)24)12-15-6-4-3-5-7-15/h3-9,13,17H,10-12,14H2,1-2H3/t17-/m1/s1
4.3 InChlKey
WANPCKSMTMJOON-QGZVFWFLSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCN2C(=O)C[C@H](C2=O)CC3=CC=CC=C3)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
