3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
0.7284 2.1936 -2.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 -3.3147 -0.9450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1712 1.9328 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5577 0.8967 0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 1.1287 1.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 -2.1775 0.8104 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1505 -0.6578 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 0.4885 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 -2.0568 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 1.5958 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1581 -0.2321 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 -2.8079 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2940 0.6908 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5323 2.9006 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 1.9904 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 3.0770 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5881 -2.4861 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6312 -1.6840 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 -1.1371 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7478 -1.8653 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9909 0.0633 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 -1.6673 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1861 0.7529 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3842 0.2321 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3873 -0.9780 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 3.1214 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4916 -2.0819 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8400 -2.6081 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8084 -3.8386 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 -2.8403 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 -0.7735 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 1.7072 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8183 -0.1508 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 3.7470 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0340 4.0808 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 -1.4693 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 -0.9866 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4251 1.3358 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7674 -2.5981 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 0.5109 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2111 -2.6094 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3175 -1.3889 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3792 1.6916 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7814 3.2228 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 3.1167 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0417 3.9778 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 38 1 0 0 0 0
2 17 2 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 43 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
11 31 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 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-hydroxy-3-methoxyphenyl)prop-2-enamide
4.2 InChl
InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+
4.3 InChlKey
WGHKJYWENWLOMY-XVNBXDOJSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CNC3=C2C=C(C=C3)O)O
4.5 lsomeric SMILES
COC1=C(C=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
