3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
6.0058 -0.3578 -0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7218 -0.9425 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 1.8302 -0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 0.8298 0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0433 -1.6057 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5580 -1.5783 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4088 -0.2705 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1923 -2.8994 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 1.2847 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2190 0.9824 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 0.2723 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6176 2.1491 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6641 -0.2132 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2913 0.7703 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9492 1.4457 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3158 0.1201 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7523 1.9969 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8641 0.4892 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2671 -1.0614 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3949 0.3958 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2178 0.0451 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3857 -0.7014 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6369 -1.3070 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7646 0.1500 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2923 -1.8245 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5998 -2.3993 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7917 -1.8551 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8020 -1.3659 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9926 -0.7734 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6092 -0.0334 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8212 0.5251 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9953 -3.1235 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8019 -3.7235 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2769 -2.8581 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -0.4074 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 2.9435 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 2.4194 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6700 -0.6701 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 2.6741 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6185 -0.5073 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6936 -1.5386 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 1.0625 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6801 -0.4667 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0552 -1.9785 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3428 0.6242 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8747 -2.8339 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3612 -1.9020 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2075 -1.4199 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 14 2 0 0 0 0
4 10 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 17 2 0 0 0 0
12 36 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
15 18 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
butyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
4.2 InChl
InChI=1S/C21H23NO3/c1-3-4-15-25-21(23)14-9-17-5-10-19(11-6-17)22-16-18-7-12-20(24-2)13-8-18/h5-14,16H,3-4,15H2,1-2H3/b14-9+,22-16?
4.3 InChlKey
CULYZFOOJBHBNM-CIZPVDQASA-N
4.4 Canonical SMILES
CCCCOC(=O)C=CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC
4.5 lsomeric SMILES
CCCCOC(=O)/C=C/C1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC
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
