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
-6.2870 0.4424 1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6816 -1.9181 -0.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1962 1.8281 -0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 -0.0979 -0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0752 0.3011 -0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 -0.0883 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 0.1244 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 -0.2909 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4989 0.9213 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 -1.2906 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 0.7334 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4091 -1.2334 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 0.1943 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 -0.9908 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7127 0.8943 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0169 1.1369 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5223 0.7244 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6715 -1.4874 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6087 -0.4800 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 -0.5432 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1541 1.1202 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8057 0.7993 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2449 -0.8245 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4398 1.8636 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9218 -2.0805 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1813 -2.1599 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 1.6465 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2467 2.0620 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2518 1.5090 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7385 -2.4250 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4054 -0.6331 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8708 -1.5001 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 -0.9997 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5125 -1.6082 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2594 0.5566 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7753 2.1254 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1382 1.2083 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 34 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 20 2 3 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
10 18 2 0 0 0 0
10 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 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
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenylacetamide
4.2 InChl
InChI=1S/C16H16N2O3/c1-21-15-8-7-13(9-14(15)19)11-17-18-16(20)10-12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3,(H,18,20)
4.3 InChlKey
VCUSCXNXVHXASI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=NNC(=O)CC2=CC=CC=C2)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
