3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.5369 2.5334 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 -3.0537 1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7277 1.7219 -0.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8779 0.7837 -1.1338 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 -2.1531 -0.6772 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7568 -0.8161 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1175 0.4264 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 -2.1430 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 1.4136 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8356 -0.5638 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3577 -2.8830 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 0.8070 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4907 2.7679 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 2.1581 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 3.1217 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0258 -2.3010 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 -1.4244 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 -0.6031 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 -1.4322 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2714 0.5266 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -0.9697 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3858 1.3116 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7816 -0.1848 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6408 0.9559 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 -2.0391 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 -2.7747 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 -3.0335 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1309 -3.8670 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5770 -1.2205 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 1.2496 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 0.0619 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0665 3.5188 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 4.1676 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 -1.4968 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9560 -0.8123 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 1.7424 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3593 -2.0834 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3116 0.8544 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7931 -1.8562 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2695 2.2021 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7539 -0.4729 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5112 1.3295 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 36 1 0 0 0 0
2 16 2 0 0 0 0
3 24 1 0 0 0 0
3 42 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
10 29 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
4.2 InChl
InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+
4.3 InChlKey
WLZPAFGVOWCVMG-FPYGCLRLSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)NCCC2=CNC3=C2C=C(C=C3)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)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
