3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-5.5589 -0.7166 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 0.1104 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 1.2163 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 -0.9980 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 0.0569 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9011 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 0.9311 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7437 0.0703 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 -1.0242 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 -2.4349 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 1.7893 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3072 -0.1781 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 1.2067 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 0.0763 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 0.0775 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8336 0.0894 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8344 0.0908 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5315 0.0968 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 2.1493 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 -2.1034 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0271 -3.0418 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 -2.7862 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 -2.6248 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7608 2.8674 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0277 1.8510 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 0.0705 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9108 0.0727 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3648 0.0939 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3724 0.0964 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4854 -1.6864 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2071 0.1129 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 30 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
4.2 InChl
InChI=1S/C15H13NO2/c1-9-13-8-12(18)6-7-14(13)16-15(9)10-2-4-11(17)5-3-10/h2-8,16-18H,1H3
4.3 InChlKey
OLSDYZLJXRSMAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(NC2=C1C=C(C=C2)O)C3=CC=C(C=C3)O
4.5 lsomeric SMILES
-
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
