3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
0.5588 2.3482 -0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 -3.0069 -0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 -1.3707 1.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 -1.1542 0.6857 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7023 -0.7547 -1.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 0.3106 -0.6715 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7172 1.2077 -1.6266 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9054 -0.1666 -0.4846 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8448 0.8753 -0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1443 -1.4885 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7330 -1.1419 -0.8377 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1956 -0.0838 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 1.1108 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9731 0.1354 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 1.3179 2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 1.1284 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 -1.8189 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5131 0.4436 -1.9020 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1950 0.4325 -3.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 0.8654 -0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1211 2.0103 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 -0.4219 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 1.7598 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4467 2.9586 2.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 -2.4074 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 -3.0892 2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1598 -0.0462 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0682 1.8317 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -2.2803 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1403 -1.8433 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 -1.3928 -1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 -0.9857 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7883 0.7572 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 1.9810 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1943 0.2626 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5518 -0.7698 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9374 0.3131 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 2.2408 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 1.4425 3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 -0.5937 -1.6026 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4191 1.0681 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0718 1.4490 -3.7762 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9941 -0.0530 -3.9546 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7367 -0.1031 -3.5918 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3173 -3.4647 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4571 0.6902 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 2.9284 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 2.2003 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3209 0.8856 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8309 1.5515 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3019 3.1731 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 2.7611 3.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 3.8517 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7070 -2.2340 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2542 -3.0390 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 -3.2529 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 -2.4603 2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 -4.0526 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 1 0 0 0 0
2 45 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 20 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 12 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 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
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
M ISO 4 40 2 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
4.2 InChl
InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1/i3D3,12D
4.3 InChlKey
IPVQLZZIHOAWMC-UQXGGBCESA-N
4.4 Canonical SMILES
CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O
4.5 lsomeric SMILES
[2H][C@@](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)(C([2H])([2H])[2H])N[C@@H](CCC)C(=O)OCC
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
