3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
1.4927 -2.2649 -0.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7427 2.4964 0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5592 0.4293 -0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 -0.0505 0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 -1.3957 2.7369 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8503 2.1775 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 1.2949 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9015 1.2371 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 -0.0292 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 1.5172 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 -1.0462 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1617 -1.1490 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0783 0.5002 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5577 -0.7723 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 -0.9417 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0554 -0.5470 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4987 -0.2878 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 0.9932 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3947 -1.3285 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6824 -1.1912 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 1.2391 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 -1.0824 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 0.2013 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 2.5351 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7349 3.0311 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1658 1.2061 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 1.7005 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6482 2.5030 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8335 -2.0413 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1359 0.6941 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2179 -1.5553 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 -0.3847 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2269 1.8014 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0518 -2.3331 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 -1.8951 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9732 3.0829 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6942 1.3697 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 21 1 0 0 0 0
2 36 1 0 0 0 0
3 23 1 0 0 0 0
3 37 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 20 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 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 10 2 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-(2,3-dihydroindole-1-carbonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
4.2 InChl
InChI=1S/C18H14N2O3/c19-11-14(9-12-5-6-16(21)17(22)10-12)18(23)20-8-7-13-3-1-2-4-15(13)20/h1-6,9-10,21-22H,7-8H2/b14-9+
4.3 InChlKey
MYKCTDWWIWGLHW-NTEUORMPSA-N
4.4 Canonical SMILES
C1CN(C2=CC=CC=C21)C(=O)C(=CC3=CC(=C(C=C3)O)O)C#N
4.5 lsomeric SMILES
C1CN(C2=CC=CC=C21)C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/C#N
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
