3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-3.3683 2.6833 -0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -1.9207 -1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 -0.8265 0.1974 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 0.2089 -0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 -1.4055 1.6595 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 -0.5294 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 1.2988 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6572 -1.0164 -0.9551 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5855 -0.5860 1.5298 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6638 0.9770 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 -1.3338 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 -0.9032 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8538 0.4876 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 0.9153 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2663 -1.3890 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -0.4689 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 -0.8049 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3332 0.0866 -0.3900 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4349 1.5444 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8138 1.5299 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 2.2003 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7282 -0.7477 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1492 -1.5900 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0249 -0.8553 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1569 1.5827 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2706 1.3201 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 -2.4115 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7711 -1.0907 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5910 -0.3493 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 -1.9704 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 0.7721 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9232 0.7317 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8522 1.1698 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3268 1.5070 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3442 -1.1857 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1455 -2.4638 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1215 -1.8210 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 3.1805 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2405 -1.0752 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 0.5754 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7107 -0.3586 -1.3171 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1112 2.0773 -0.9705 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6047 1.4929 0.6393 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7734 1.6263 0.2889 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9110 1.9990 -1.2159 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6645 3.2880 0.4157 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7415 1.9677 1.5973 H 1 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 16 1 0 0 0 0
3 37 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 22 3 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 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 13 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 24 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 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
M ISO 7 41 2 42 2 43 2 44 2 45 2 46 2 47 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2,3,3,4,4,5,5-heptadeuterio-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
4.2 InChl
InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1/i1D2,2D2,3D2,14D
4.3 InChlKey
SYOKIDBDQMKNDQ-KRANLNKXSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N
4.5 lsomeric SMILES
[2H][C@]1(C(C(C(N1C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)([2H])[2H])([2H])[2H])([2H])[2H])C#N
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
