3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-2.9813 1.2775 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 0.9622 0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 -1.5305 -0.1602 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 -0.1743 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 -1.3864 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3861 -0.8027 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4716 0.6557 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9661 -0.8877 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6471 1.3767 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4347 -0.3244 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 0.0424 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9373 0.6379 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 -1.4763 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4411 -1.2386 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 2.8684 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 -2.2038 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 -1.7782 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 1.9165 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0336 0.5657 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 -0.4575 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1062 -1.1898 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3126 0.9313 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3646 -0.8181 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 0.1923 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 -1.2105 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9450 -1.1060 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 -2.5705 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 -0.8220 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 -0.8381 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 -2.3237 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2827 3.1726 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 3.2934 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2955 3.3146 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
7 9 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2,5,5,7-pentamethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-one
4.2 InChl
InChI=1S/C12H18N2O/c1-7-9-8(6-11(2,3)14-9)13-12(4,5)10(7)15/h14H,6H2,1-5H3
4.3 InChlKey
OTBGQBSPIWKINO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=NC(C1=O)(C)C)CC(N2)(C)C
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
