3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-0.5198 -2.8918 1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6703 0.7551 -0.9434 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 -1.9719 -0.7174 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 -0.8263 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9334 -2.1507 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 0.4369 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6568 1.4120 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 -2.7820 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5433 -0.5979 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7403 0.8456 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3861 2.7808 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4573 2.2114 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 3.1624 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 -2.0958 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 -1.1331 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 -1.1084 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7296 -0.1955 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 0.9620 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0005 -0.5124 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 1.8264 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0594 0.3520 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8329 1.5213 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4746 -2.0714 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7798 -2.8401 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 -2.9071 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6311 -3.7713 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 -1.2749 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4018 1.2070 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1003 0.1206 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 3.5219 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 -1.2755 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 2.5324 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 4.2180 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 -0.4866 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 -1.7955 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5026 1.2512 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1930 -1.4201 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 2.7397 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0602 0.1148 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6571 2.1950 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-enamide
4.2 InChl
InChI=1S/C19H18N2O/c22-19(11-10-15-6-2-1-3-7-15)20-13-12-16-14-21-18-9-5-4-8-17(16)18/h1-11,14,21H,12-13H2,(H,20,22)/b11-10+
4.3 InChlKey
YSNGDZDGGGVGHU-ZHACJKMWSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC(=O)NCCC2=CNC3=CC=CC=C32
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C(=O)NCCC2=CNC3=CC=CC=C32
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
