3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
2.8122 2.4050 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 1.1366 -0.2913 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9766 -1.7542 0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0847 -1.1705 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 0.0664 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9427 1.3199 0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2904 -0.9244 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8488 1.2347 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 0.4330 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 -2.1237 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 -1.5528 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 -0.8476 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6525 0.4877 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9101 1.2899 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7223 -2.7118 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 -1.9523 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 -0.9540 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6533 0.2746 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2757 -0.1368 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 1.5485 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 0.8595 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 2.2576 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 -2.7832 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 -1.2538 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 -2.6565 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 -2.6085 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1813 2.2296 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6266 -1.3413 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3640 1.2908 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7130 2.3295 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 0.8753 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 27 1 0 0 0 0
2 9 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-ol
4.2 InChl
InChI=1S/C12H17NO/c1-8-3-5-10(14)7-12-11(8)6-4-9(2)13-12/h4,6,8,10,14H,3,5,7H2,1-2H3
4.3 InChlKey
MMUVMQBKPYDMKS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(CC2=C1C=CC(=N2)C)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
