3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-1.6459 -2.2694 0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6254 -0.8845 0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 1.6689 -0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 -0.8748 -0.9505 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1253 2.8435 0.5398 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8423 -0.7570 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 0.7382 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9435 -1.4348 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9756 1.4207 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5740 -1.3422 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1008 -0.2348 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 -0.5807 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 -0.9102 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 -0.8866 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 1.0387 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 -0.2475 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3732 1.6779 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5456 1.0348 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4164 -0.8826 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8193 -1.2546 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0590 1.2439 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4243 0.8649 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 -2.5049 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 -1.3298 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9620 0.9462 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5942 1.2949 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 -0.0962 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2175 3.3025 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7115 3.2696 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 0.2125 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7885 -1.7334 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 -1.8867 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 1.5860 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4044 2.6788 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3809 -0.2969 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 2.5450 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 16 1 0 0 0 0
2 35 1 0 0 0 0
3 18 1 0 0 0 0
3 36 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
4.2 InChl
InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+
4.3 InChlKey
KTZNZCYTXQYEHT-GQCTYLIASA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)NCCCCN)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)NCCCCN)O)O
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
