3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
0.9164 2.7436 -0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7533 -1.4436 0.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -1.1817 -0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 0.2370 -0.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0152 -1.1678 -1.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 0.2023 -0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 0.1195 0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 0.6719 0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3994 1.4141 -0.7895 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2136 -0.3981 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 1.4030 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 0.5366 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6206 -0.2917 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6656 -0.7786 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 3.3305 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 1.7376 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0595 -2.0304 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 4.7464 -1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3715 3.0203 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1409 1.5704 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4460 -2.3866 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9914 -3.2869 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0407 -1.0209 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5173 -2.0981 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 4.1359 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9181 2.6859 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 3.9687 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 -2.4308 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1560 -3.5137 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 -1.6570 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4594 -3.8229 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2891 -1.9660 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5259 -3.0490 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2825 1.3646 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 0.8970 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 -0.6475 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 -1.3339 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.3675 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 2.2684 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 0.7299 2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 -0.2917 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 2.7527 -2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 3.3510 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 5.2343 -2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 5.3372 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6574 4.7507 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3824 3.1655 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5574 0.5832 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 -2.8786 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -1.5361 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2997 -3.0749 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -3.9920 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6681 -3.0400 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9591 -3.7958 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3412 -0.2215 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6209 -0.5441 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9717 -1.5208 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 -3.0097 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5187 -1.6450 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7621 5.1346 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9116 2.5555 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0275 4.8373 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 -4.1226 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 -0.8089 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6438 -4.6656 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1194 -1.3628 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5407 -3.2893 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 24 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 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 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 25 1 0 0 0 0
19 47 1 0 0 0 0
20 26 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 28 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 2 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 33 2 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
33 67 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-ethoxypyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C26H34N2O5/c1-5-31-23-18-27(24(29)33-26(2,3)4)17-22(23)28(16-20-12-8-6-9-13-20)25(30)32-19-21-14-10-7-11-15-21/h6-15,22-23H,5,16-19H2,1-4H3/t22-,23-/m0/s1
4.3 InChlKey
AQAYKZPAVJQYHP-GOTSBHOMSA-N
4.4 Canonical SMILES
CCOC1CN(CC1N(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCO[C@H]1CN(C[C@@H]1N(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C(=O)OC(C)(C)C
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
