3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
0.8253 1.0488 1.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6613 -1.3397 -0.4516 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 0.1029 -0.5578 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7173 1.4580 -0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 -1.2331 0.7488 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6255 -2.5795 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 -2.6918 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3560 -1.4474 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9324 -0.2196 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 -0.0313 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1877 -1.1067 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 0.6775 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -0.0514 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 -2.4125 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 2.0395 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 0.5168 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 0.2321 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 1.3090 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 2.6193 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5321 1.8676 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6759 2.1346 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0214 -0.8932 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0529 -1.1833 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 -2.6834 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -3.4153 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1450 -3.5740 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1777 -2.8279 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 -1.0612 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 -1.9643 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 -2.8959 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -2.0056 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8264 -3.1292 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 2.6428 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1826 -0.0592 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 1.4793 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6446 3.6686 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4967 2.3375 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7591 3.1811 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9959 -0.5507 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4860 -1.3251 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2020 -1.6782 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
4.2 InChl
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
4.3 InChlKey
FELGMEQIXOGIFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
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
