3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
4.5945 -0.9565 -0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6473 0.4617 -0.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7062 0.0770 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5498 1.3408 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3318 0.2450 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9054 1.1838 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8047 0.4493 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 -0.8393 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2851 0.4434 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 -0.6036 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9965 1.1590 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2283 -0.2565 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 0.4570 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 -1.7528 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5883 0.1909 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 1.1628 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 -0.2527 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 -1.6346 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 0.3092 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7571 -0.7025 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 -0.4814 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2187 -0.7760 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5879 -0.1831 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 2.1922 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6960 1.5739 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 1.0976 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4340 0.4481 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7934 0.9842 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4702 0.3591 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4934 2.0997 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6137 1.3979 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7808 0.3728 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4331 1.7113 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 -0.8149 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 -2.5572 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 0.9041 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9893 1.7186 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4029 -0.8049 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 -2.3537 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7183 1.1182 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4832 -1.6739 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8460 -0.6731 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3140 -0.6352 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5111 -1.2349 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 20 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-butoxyphenyl)-N-(4-ethylphenyl)methanimine
4.2 InChl
InChI=1S/C19H23NO/c1-3-5-14-21-19-12-8-17(9-13-19)15-20-18-10-6-16(4-2)7-11-18/h6-13,15H,3-5,14H2,1-2H3
4.3 InChlKey
AUVREZVTBBIYLI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)CC
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
