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
-4.3183 0.9687 2.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4767 1.6427 -1.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 0.6660 -0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9623 -0.2759 -0.3959 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 1.8396 1.4980 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 0.2699 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6437 0.4248 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 -1.6993 -0.0864 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5963 0.3754 -1.4021 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1632 0.8488 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 -1.2709 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1156 0.7970 -1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 -1.1110 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3060 0.9526 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6861 -1.1601 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6868 0.1206 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 0.5752 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 -0.0377 -0.2784 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5837 -1.5487 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 -1.3915 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 -1.9981 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6784 1.0119 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0918 -2.7926 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0744 0.7525 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 0.5074 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 1.9452 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 -1.7529 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0544 -1.6756 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 1.8911 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 0.3983 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 -1.5026 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7880 -1.4252 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3712 0.6873 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2743 2.0498 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1972 -1.5858 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7367 -1.4737 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0405 1.6839 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8883 0.6246 3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3398 0.5317 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6725 -0.9642 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8023 0.2625 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7128 -1.4325 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 -2.2541 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8950 -1.3258 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 -2.0195 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8908 -3.0860 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8177 -1.5757 1.9869 H 0 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
4. 国际命名与标识
4.1 IUPAC Name
(2R)-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?/m1/s1
4.3 InChlKey
SYOKIDBDQMKNDQ-JULPFRMLSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N
4.5 lsomeric SMILES
C1C[C@@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)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
