3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
2.2490 0.0396 -0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0987 -1.3408 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 -2.1966 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 -0.3299 1.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 0.1741 -0.6193 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 0.1688 -0.1015 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2529 0.6844 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 0.2954 -2.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 0.4930 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6205 1.0358 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 -1.2637 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 -0.0606 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 2.4636 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4762 -0.1903 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 -0.0393 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6016 0.8475 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 -1.6061 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1278 3.4792 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 -2.6538 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 0.2677 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 1.7732 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 0.8953 -3.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 -0.7590 -2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7028 -0.1453 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 1.5374 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 0.9730 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 0.6784 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 2.6904 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6067 0.9602 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 -0.7511 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5942 -0.2010 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9789 0.6534 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 1.8476 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6321 0.8850 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -1.7209 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 -1.9225 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0685 -2.3221 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 4.4952 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1693 3.3187 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4638 -3.3077 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6482 -2.5771 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 -3.0634 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
13 18 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 29 1 0 0 0 0
15 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
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-tert-butyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
4.2 InChl
InChI=1S/C14H23NO4/c1-6-8-14(11(16)18-5)9-7-10-15(14)12(17)19-13(2,3)4/h6H,1,7-10H2,2-5H3/t14-/m0/s1
4.3 InChlKey
VEYTWFFJGOYPRZ-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1(CC=C)C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@@]1(CC=C)C(=O)OC
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
