3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-2.5597 0.3548 -0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 2.8674 0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 -1.7312 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2855 0.1561 -0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 -0.8139 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9746 -0.5771 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 1.6091 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 -0.1517 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 0.4793 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3131 1.7874 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4982 -0.5101 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 -0.5410 1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 0.9618 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2098 -1.3636 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 0.3372 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4098 -0.8581 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 -2.0063 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 -1.1536 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9241 -1.2515 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 1.9552 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5518 2.0732 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 -1.3728 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5403 -0.8387 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1835 0.3007 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 1.2656 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5110 1.8558 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8105 0.6534 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 -1.2359 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2944 -1.5166 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7768 -2.3067 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9628 1.2185 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5497 -0.1234 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6332 -1.8453 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1288 -0.6449 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 -2.6232 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 -1.7460 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4604 -2.6201 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-7-9(6-13(4)5)10(15)8-14/h6H,7-8H2,1-5H3/b9-6+
4.3 InChlKey
NICVZJAVRBPUME-RMKNXTFCSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(=CN(C)C)C(=O)C1
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C/C(=C\N(C)C)/C(=O)C1
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
