3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.8340 0.6956 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5778 1.1316 -1.6961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 -2.4246 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 -2.4019 0.8628 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 -0.2427 -1.4713 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 0.6417 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 1.1687 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9540 1.1156 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 -0.4770 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 2.2165 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 2.1633 2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2165 2.7137 1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 0.1823 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4122 -1.8934 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 -0.6741 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 0.5391 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 -1.1908 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4272 0.0223 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5707 -0.8427 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3037 -3.7414 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 1.2982 -2.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 0.6933 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 2.6649 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 2.5513 3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 3.5312 2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 -0.9680 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0610 1.2126 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5704 -1.8655 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2933 0.2934 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1554 -1.8219 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5485 -1.2454 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 -4.2842 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3107 -3.6737 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 -4.2609 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8479 0.8552 -3.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4868 2.3684 -3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3439 0.8421 -2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 5 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-methoxyimino-N-methyl-2-(2-phenoxyphenyl)acetamide
4.2 InChl
InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+
4.3 InChlKey
HIIRDDUVRXCDBN-OBGWFSINSA-N
4.4 Canonical SMILES
CNC(=O)C(=NOC)C1=CC=CC=C1OC2=CC=CC=C2
4.5 lsomeric SMILES
CNC(=O)/C(=N/OC)/C1=CC=CC=C1OC2=CC=CC=C2
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
