3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 0 0 0 0 0 0999 V2000
1.1791 -1.7912 0.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1443 -0.0218 -0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3002 -1.0046 0.6204 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2351 0.4410 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0190 1.1167 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 1.1154 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 -0.7398 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 0.8844 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 1.1600 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 2.0195 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0436 1.3582 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7616 1.3947 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6334 0.4623 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 2.0429 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 -1.2695 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1398 -0.3829 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2387 -1.4624 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 0.0912 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4384 0.6241 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 1.7968 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-ethyl-N-propan-2-ylnitrous amide
4.2 InChl
InChI=1S/C5H12N2O/c1-4-7(6-8)5(2)3/h5H,4H2,1-3H3
4.3 InChlKey
VGGZTNNNXAUZLB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C(C)C)N=O
4.5 lsomeric SMILES
-
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