3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-1.2375 0.9255 1.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 -0.5304 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 1.1221 -0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6148 -0.0842 1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 -0.7414 -0.6782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 -0.7408 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7613 -0.4576 -0.5663 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6284 -1.6125 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 0.8903 -0.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6324 -2.7471 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 -2.0238 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7922 1.1066 -0.5557 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6910 0.0416 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 1.1488 -2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 -0.0040 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0462 0.2088 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 2.1475 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9118 1.5674 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1905 -0.5934 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 0.3766 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 -0.5071 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 -1.4687 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 -1.9483 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7103 1.7022 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -3.2181 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 -3.5219 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5222 -2.5764 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 -1.8201 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1967 2.0514 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3520 1.9272 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 0.1962 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0223 1.3775 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 3.0092 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 2.2591 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8277 2.1561 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 1.4611 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 2.0364 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 2.2949 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1548 -0.0899 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2575 -1.5874 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0183 -0.7560 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 1.1343 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 0.6848 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 -0.5665 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2002 -0.7883 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 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 45 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 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 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
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
4.2 InChl
InChI=1S/C14H25NO5/c1-9(12(16)17)11(19-5)10-7-6-8-15(10)13(18)20-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,16,17)/t9-,10+,11-/m1/s1
4.3 InChlKey
LNEHHTWYEBGHBY-OUAUKWLOSA-N
4.4 Canonical SMILES
CC(C(C1CCCN1C(=O)OC(C)(C)C)OC)C(=O)O
4.5 lsomeric SMILES
C[C@H]([C@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)O
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
