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
3.5875 -2.6909 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 1.6596 -1.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 0.8728 -0.9232 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0536 -0.3182 -0.3021 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 1.7675 1.4433 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 0.5499 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3445 -1.2944 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 0.6393 1.6445 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1539 0.9897 -0.6493 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9463 -0.9658 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 0.9640 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7531 1.3143 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 -0.8705 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4036 -0.5223 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2236 1.4027 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6216 -0.1338 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 0.4949 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 0.0985 -0.4652 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9642 -1.7020 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2326 -1.2119 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3874 -2.0751 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8418 1.0317 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 0.9379 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9122 1.5352 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2380 -1.5871 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8772 -1.2998 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 0.4505 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 2.0396 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5780 2.3968 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 1.0432 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6899 -1.4350 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 -1.1287 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4090 -0.7734 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3823 -0.8343 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0618 2.4835 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 1.1940 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 0.9236 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5379 -2.9415 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5853 -1.0112 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5246 -0.4310 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5717 0.5808 -1.4410 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6046 -2.3132 -0.6756 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2673 -1.7938 0.9965 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2638 -1.6831 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2620 -1.0957 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -1.7991 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 -3.1446 0.4338 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 3 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-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/i3D2,14D
4.3 InChlKey
SYOKIDBDQMKNDQ-COZVPQRFSA-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(CCC(N1C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O)([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
