3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
0.1732 -1.0161 0.5184 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3328 -0.8699 -1.4982 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2772 -1.6084 0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1873 -2.0150 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1053 -1.0332 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8816 -1.8048 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 0.2934 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -0.1442 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 -1.3737 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1398 1.6092 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2706 0.7251 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 2.4936 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3889 2.0561 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 -0.4267 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 -0.6897 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 0.7039 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1802 0.1901 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 1.5838 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 1.3268 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 -0.8347 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 -2.1561 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 -2.0295 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7353 -3.0020 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 -1.9692 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 -0.1968 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 -1.5022 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6327 -2.8739 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7627 -2.4034 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 -1.3579 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 1.9504 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 0.3927 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 3.5363 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 2.7671 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 -1.5774 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 0.9157 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6919 -0.0114 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 2.4693 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2652 2.0116 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
4.2 InChl
InChI=1S/C18H19N/c1-2-6-14(7-3-1)11-19-12-15-10-16(13-19)18-9-5-4-8-17(15)18/h1-9,15-16H,10-13H2
4.3 InChlKey
TWQZMFJJYHNANK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CN(CC1C3=CC=CC=C23)CC4=CC=CC=C4
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
