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
-4.3026 -0.8313 2.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4831 -1.7073 -1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0235 -0.6654 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9588 0.2591 -0.4070 N 1 0 0 0 0 0 0 0 0 0 0 0
4.8990 -1.7714 1.5721 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4313 -0.2751 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6389 -0.3707 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0244 1.6875 -0.1784 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5975 -0.4562 -1.3788 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1566 -0.7869 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 1.2655 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1155 -0.8730 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7333 1.1632 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 -0.9676 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6907 1.0789 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6867 -0.1783 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 -0.6223 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 0.0318 -0.2783 C 1 0 1 0 0 0 0 0 0 0 0 0
2.5741 1.5534 0.1518 C 1 0 0 0 0 0 0 0 0 0 0 0
4.9531 1.4043 0.1078 C 1 0 0 0 0 0 0 0 0 0 0 0
3.8096 2.0382 0.8952 C 1 0 0 0 0 0 0 0 0 0 0 0
4.6785 -0.9764 0.7563 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.0978 2.7802 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -0.8829 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 -0.3930 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0803 -1.8802 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 1.7198 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0830 1.7002 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6656 -0.5248 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0403 -1.9683 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7852 1.4771 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 1.6035 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2713 -2.0640 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3701 -0.7043 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7420 1.3878 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2048 1.4572 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 -1.6822 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -1.8011 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6713 0.9006 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3387 -0.6380 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8022 -0.3055 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 2.2253 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 1.4596 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8857 1.3653 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1337 1.9974 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8737 3.1290 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8059 1.6565 1.9232 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
M ISO 6 4 15 18 13 19 13 20 13 21 13 22 13
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl](2,3,4,5-13C4,115N)azolidine-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/i1+1,2+1,3+1,9+1,14+1,20+1
4.3 InChlKey
SYOKIDBDQMKNDQ-AXHOPKHVSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N
4.5 lsomeric SMILES
C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)[15N]4[13CH2][13CH2][13CH2][13C@H]4[13C]#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
