3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
0.6695 -3.2805 -0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1481 2.0694 1.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5334 0.9587 0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 1.3106 0.9581 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6870 -2.0301 0.8476 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1838 -0.5365 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9321 -1.9592 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4358 0.5780 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0238 1.7244 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 -2.6563 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 -0.0541 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3116 0.7218 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 3.0127 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8185 2.0043 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4256 3.1308 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6323 -2.3976 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 -1.5855 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 -1.0855 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7095 -1.8180 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 0.1556 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1564 -1.6525 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1592 0.8489 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3563 0.2914 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 -0.9593 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9788 3.2084 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8839 -2.5059 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5273 -2.0500 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 -3.7076 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 -2.6228 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9753 -0.5575 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7023 1.9260 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 -0.1427 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0138 3.8903 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 -1.2795 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 2.1213 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 4.1174 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 -0.8378 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7282 -2.5996 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0470 0.6313 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 -2.6265 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2843 -1.3989 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3575 1.7863 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7725 3.2579 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 3.1788 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 4.1054 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 42 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 10 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 11 2 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 37 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 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
4.2 InChl
InChI=1S/C20H20N2O3/c1-25-19-12-14(6-8-18(19)23)7-9-20(24)21-11-10-15-13-22-17-5-3-2-4-16(15)17/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-7+
4.3 InChlKey
LWRQDNUXWLIWDB-VQHVLOKHSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CNC3=CC=CC=C32)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CNC3=CC=CC=C32)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
