3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
1.1534 -2.1354 -3.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2998 0.0960 1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 -0.9117 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3519 -1.5214 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 -2.0134 0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 -0.9688 -0.5938 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3592 -0.3737 -1.1735 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -0.4801 -1.5066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4326 -1.8994 -1.9188 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9451 -0.1930 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9352 -1.9221 -1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1411 0.6073 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3526 -0.8525 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 -1.1730 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 1.9669 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5030 0.2847 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8543 -1.0309 2.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6149 0.7095 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 1.3795 2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0578 2.3226 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 2.8744 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 -1.6792 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 3.5859 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0648 4.1376 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 4.4934 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 -1.2669 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8126 -0.2328 1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3342 -1.9178 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1535 0.1502 1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6751 -1.5349 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0847 -0.5009 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2753 0.2062 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9490 -2.6862 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 0.8709 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5617 -0.5124 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 -2.9126 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 -1.5952 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 0.2745 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7745 0.6466 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -3.0056 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9672 -1.4785 2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2919 -1.7887 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5952 -0.8604 3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0425 -0.1037 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 1.4697 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4558 1.1390 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4036 1.0978 3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9352 2.3115 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1134 1.5820 3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 1.6358 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 2.6127 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4946 -1.5090 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 -2.7478 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7671 3.8638 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 4.8445 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9933 5.4772 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0957 0.2841 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 -2.7233 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4723 0.9560 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4002 -2.0413 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1287 -0.2025 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 40 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 13 2 0 0 0 0
5 14 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 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
21 24 2 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3S,4S)-3-[benzyl(phenylmethoxycarbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C24H30N2O5/c1-24(2,3)31-22(28)25-15-20(21(27)16-25)26(14-18-10-6-4-7-11-18)23(29)30-17-19-12-8-5-9-13-19/h4-13,20-21,27H,14-17H2,1-3H3/t20-,21-/m0/s1
4.3 InChlKey
SBNLGJLMZOOKSR-SFTDATJTSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(C(C1)O)N(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)O)N(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
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
