3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
2.0211 -2.2950 1.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5462 2.1976 0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 1.1454 -0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5910 -1.6801 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 -3.2399 -1.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 -0.0785 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9188 -1.3936 -0.4407 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1403 -2.2646 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1193 -1.9179 0.7501 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2416 -1.6438 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 -0.1554 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -3.0967 0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7568 1.0945 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5348 -3.6413 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8204 -2.7091 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 3.4593 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9192 4.5438 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8436 3.4547 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 3.6519 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -1.2033 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 -0.0811 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4870 -0.3534 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 1.2345 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 0.6897 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 2.2774 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7512 2.0050 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2775 -1.2878 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0014 -3.3309 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -2.1576 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 -1.1023 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2385 -1.8740 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2188 -1.9948 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 0.3059 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 0.3906 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 -3.9204 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0571 -2.8467 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1573 -4.1301 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 -4.3846 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5143 -2.3672 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 5.5446 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 4.3806 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 4.5171 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 4.4775 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2720 3.0313 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0718 2.8979 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 3.3806 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 3.0745 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 4.7009 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 -0.8532 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 -2.0199 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8376 -1.3743 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 1.4608 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0791 0.4776 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 3.3017 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 2.8171 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 39 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 13 2 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 15 2 0 0 0 0
6 7 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 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 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 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-2-[(1R,2R)-1-hydroxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C20H29NO5/c1-14(18(23)25-13-15-9-6-5-7-10-15)17(22)16-11-8-12-21(16)19(24)26-20(2,3)4/h5-7,9-10,14,16-17,22H,8,11-13H2,1-4H3/t14-,16+,17-/m1/s1
4.3 InChlKey
IJTMTCBOXNAACY-HYVNUMGLSA-N
4.4 Canonical SMILES
CC(C(C1CCCN1C(=O)OC(C)(C)C)O)C(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
C[C@H]([C@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)O)C(=O)OCC2=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
