3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-5.0209 -0.2239 -2.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1973 0.5895 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 -0.4497 0.9685 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 2.9958 -0.7130 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.9664 0.4123 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 0.7779 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8600 0.6141 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2050 2.0853 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6164 1.7759 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1989 3.2070 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 -0.7858 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0787 -1.4286 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 -0.6923 1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9999 -1.5740 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 -2.8224 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5534 4.1631 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 -0.5129 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9116 -2.9688 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9161 -3.5811 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 -1.2552 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0882 0.3949 1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6879 -1.0896 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 0.5603 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 -0.1820 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9015 -0.0097 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2589 2.2466 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 2.1269 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8861 1.5732 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 1.9057 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 4.1613 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 3.2587 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2721 -0.0147 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2364 -1.7034 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7819 -1.1114 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -3.3158 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3963 4.3567 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 4.0250 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 5.0574 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 -3.5801 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 -4.6661 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7546 -1.9753 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8651 0.9841 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 -1.6819 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0044 1.2953 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9485 0.6374 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6427 -0.2376 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 5 1 0 0 0 0
2 46 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 25 1 0 0 0 0
5 45 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
4.2 InChl
InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
4.3 InChlKey
GOVYBPLHWIEHEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO
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
