3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
3.4783 3.2286 0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4088 -3.5879 -0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 -2.0329 0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 -2.7450 0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 1.4152 0.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3455 -0.6284 0.4516 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6008 -0.0294 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 1.3875 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9250 0.1426 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2156 1.9276 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3736 0.2934 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 -2.6344 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6748 0.7176 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5420 1.0046 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 1.5408 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5194 -0.5878 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 -0.6333 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -0.0094 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 2.0789 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 1.3916 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0612 1.2815 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 1.9885 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 -0.1388 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 -3.7021 0.5068 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8381 -2.5566 1.8408 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8908 -2.2014 0.4475 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3784 0.6355 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 1.1340 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1361 2.1039 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 3.5318 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 30 1 0 0 0 0
2 4 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
M ISO 3 24 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
N-(4-hydroxy-1-pyridin-3-ylbutyl)-N-(trideuteriomethyl)nitrous amide
4.2 InChl
InChI=1S/C10H15N3O2/c1-13(12-15)10(5-3-7-14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3/i1D3
4.3 InChlKey
IIDMFFRDEFHWCJ-FIBGUPNXSA-N
4.4 Canonical SMILES
CN(C(CCCO)C1=CN=CC=C1)N=O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C(CCCO)C1=CN=CC=C1)N=O
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
