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
1.1127 -0.0192 -1.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1505 2.2177 -1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9202 0.0378 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4259 0.9505 1.7055 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 1.0954 -1.2715 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -1.1151 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 -1.1416 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5864 -2.2485 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 0.1687 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1241 -2.3558 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 -3.4625 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 -3.5162 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 0.3731 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 0.3778 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0762 0.3722 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3652 0.7568 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 0.7684 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 1.1529 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3549 1.1586 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3589 1.2533 2.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 3.1756 -2.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6421 -2.2417 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1772 -2.4184 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 -4.3669 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9850 -4.4620 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 0.0922 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 0.7527 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 0.7774 2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 1.4570 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 1.1760 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 1.4681 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 2.3284 2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 0.7146 3.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 0.9602 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6888 3.4775 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3658 4.0552 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 2.7674 -3.1345 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
(2Z)-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-SDXDJHTJSA-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
