3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-5.5874 -0.3738 0.3881 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 1.3160 1.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2116 0.1921 -0.5763 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 0.7554 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0981 -0.7016 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 1.4987 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5455 1.5023 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0964 -1.5469 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 0.7938 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 -2.9800 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1788 0.0559 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 -0.5817 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7232 0.5640 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3324 -0.7153 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 0.4304 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8976 -0.2093 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1174 -0.6821 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4841 -1.2115 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6430 1.6101 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1808 2.4997 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 0.9662 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 2.5637 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5833 1.4460 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5090 1.1025 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7838 -1.1242 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 -1.5612 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5304 -3.0130 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 -3.5668 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8358 -3.4591 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 -0.2094 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 -0.9793 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 1.0715 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9472 -1.2159 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 0.8294 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 9 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 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 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chlorophenyl)-2,2-dimethylpentanamide
4.2 InChl
InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)
4.3 InChlKey
KXGYBSNVFXBPNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(C)(C)C(=O)NC1=CC=C(C=C1)Cl
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
