3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
2.7670 1.8357 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0736 -3.7433 0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 -2.1044 -1.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0212 0.0714 0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 -0.2001 -1.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 -0.1747 0.3355 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8470 -0.4361 0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -0.8183 -0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1186 -1.7126 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 -1.5219 0.8709 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4597 0.3688 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -2.4611 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 0.5402 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 2.6525 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7808 -0.1532 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9643 2.0258 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5363 4.0406 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 2.7249 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1315 0.2539 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5702 -4.7497 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9299 1.0681 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6018 -0.1784 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1983 1.4503 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8702 0.2037 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6684 1.0180 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 -1.3473 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 -2.7493 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1693 -1.3519 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1966 -1.6180 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 0.8105 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 1.1594 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -0.2732 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4954 1.1621 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 1.7021 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7433 2.7535 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 4.4720 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 3.9850 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 4.7279 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 2.9060 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0261 1.8289 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2158 3.5457 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 -5.7231 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 -4.5976 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 -4.7366 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5799 1.4188 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0243 -0.8370 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8198 2.0848 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2397 -0.1381 2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6566 1.3144 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 15 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzamidopyrrolidine-1,2-dicarboxylate
4.2 InChl
InChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-11-13(10-14(20)16(22)24-4)19-15(21)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3,(H,19,21)/t13-,14+/m1/s1
4.3 InChlKey
KRYGQCZORPTRQW-KGLIPLIRSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(CC1C(=O)OC)NC(=O)C2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)OC)NC(=O)C2=CC=CC=C2
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
