3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-1.2417 -0.2453 1.8173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 1.6809 -1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 1.0975 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -0.1405 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 -0.8896 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 1.1259 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6156 -1.0433 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 0.2372 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 -2.2058 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 1.5186 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8337 0.6332 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -0.4910 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 0.9348 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2048 -1.3136 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 0.1125 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 -1.0117 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4193 -1.1010 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9039 -0.2542 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6735 1.7453 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 1.7499 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 0.8674 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9322 -0.5025 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0725 -1.9316 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 -1.3808 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -2.0629 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4988 -2.6257 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2973 -2.9489 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 1.5003 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 2.5622 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -0.7379 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3732 1.8076 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 1.1039 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 -2.1887 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 0.3473 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8017 -1.6520 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 32 1 0 0 0 0
3 8 1 0 0 0 0
3 10 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 8 1 0 0 0 0
5 9 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
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 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 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 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
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-N-hydroxy-2,2-dimethylbutanamide
4.2 InChl
InChI=1S/C13H19NO2/c1-4-13(2,3)12(15)14(16)10-11-8-6-5-7-9-11/h5-9,16H,4,10H2,1-3H3
4.3 InChlKey
AVYVHIKSFXVDBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)(C)C(=O)N(CC1=CC=CC=C1)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
