3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
0.5650 -0.7446 1.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6452 1.5668 -0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9699 -3.7735 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8421 -1.9346 -1.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1595 2.5944 -2.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 3.9404 -0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 -0.4017 0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7396 -0.5091 -0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2766 1.6886 1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 -1.8081 0.5530 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4798 -1.8299 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 1.5061 1.1011 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3986 0.0189 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 0.3745 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7379 1.5216 -0.3660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2188 1.1177 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 -2.4770 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 2.1175 2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5376 -0.2170 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0320 -0.1458 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 2.8166 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9971 -0.5737 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9110 -0.1508 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4326 -1.3266 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2605 -0.4807 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7820 -1.6564 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6960 -1.2336 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 -2.2529 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0756 -1.9457 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7713 -2.5924 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6237 2.0135 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1710 0.7260 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5598 2.6002 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 1.9157 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 1.0677 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2498 1.6680 3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 3.1965 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 1.9641 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 -0.1737 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 -1.0173 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7833 -0.2504 -0.0432 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2697 -0.8160 -1.6606 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0195 0.8881 -1.1845 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4584 -4.2285 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5841 0.4377 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7302 -1.6603 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 3.4317 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9723 -0.1510 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1213 -2.2422 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7468 -1.4903 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 17 1 0 0 0 0
3 44 1 0 0 0 0
4 17 2 0 0 0 0
5 21 1 0 0 0 0
5 47 1 0 0 0 0
6 21 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
16 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 22 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
M ISO 3 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
(4R)-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxo-1-(trideuteriomethyl)imidazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C18H23N3O6/c1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,13-,14+/m0/s1/i2D3
4.3 InChlKey
VFAVNRVDTAPBNR-XEIGKBAVSA-N
4.4 Canonical SMILES
CC(C(=O)N1C(CN(C1=O)C)C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C[C@@H](N(C1=O)C(=O)[C@H](C)N[C@@H](CCC2=CC=CC=C2)C(=O)O)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
