3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
1.0428 1.3505 -1.5462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 -2.6785 1.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8328 -0.6719 2.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1185 -2.5398 1.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3341 -3.3070 -0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6857 0.3420 -0.2664 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3535 -0.8951 -1.7277 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4002 1.1723 1.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2500 1.5887 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7128 -0.2777 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5317 2.1468 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 2.4959 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3813 -0.8199 0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3817 2.4419 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5907 0.3322 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -1.3456 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0794 -1.0267 -1.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7694 -1.4800 -2.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0664 -0.9148 -0.4561 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4454 -0.2656 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -2.3706 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 -0.2035 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6185 0.5021 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 1.8766 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7528 -0.2199 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9318 2.5289 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9766 0.4322 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0661 1.8067 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0995 1.2106 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 2.1286 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1294 -0.8453 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4460 -0.3145 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5189 1.7448 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3860 3.0696 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5288 3.5247 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 2.2182 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -1.5933 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8730 3.3766 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8212 1.6377 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 -1.7877 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7100 -1.6238 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5789 -0.7872 -3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 -2.4725 -3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 -1.5317 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2370 -3.0418 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 -0.3648 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 -0.8093 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3110 0.7550 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 -1.2177 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 0.2935 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 -3.4842 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 2.4502 0.9862 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6951 -1.2907 -0.0687 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0014 3.5992 0.7200 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.8597 -0.1299 -0.3315 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.0189 2.3145 0.0611 H 1 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 1 0 0 0 0
2 45 1 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 51 1 0 0 0 0
5 21 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 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 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 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 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
M ISO 5 52 2 53 2 54 2 55 2 56 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aR,6aR)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
4.2 InChl
InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15+,16-,17+,18-/m0/s1/i2D,3D,4D,6D,7D
4.3 InChlKey
KEDYTOTWMPBSLG-WVRDEORASA-N
4.4 Canonical SMILES
CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)O)N[C@@H](C)C(=O)N2[C@@H]3CCC[C@@H]3C[C@H]2C(=O)O)[2H])[2H]
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
