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
-2.3813 -2.5412 -0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5014 0.6013 0.5460 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.3862 -0.4365 -0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7415 -0.0468 -1.7684 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9144 0.0194 -0.7468 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3343 1.8384 -0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1729 1.3536 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8470 1.9087 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5674 -1.3596 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 -0.9643 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 0.7291 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 0.9263 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 -1.2716 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 -0.6180 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 1.4142 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 -1.3372 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3830 0.5472 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 -0.7631 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1508 -0.4120 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6810 0.6742 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7371 2.8515 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6373 1.3384 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9463 2.0286 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 2.6507 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 2.2712 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 -1.7621 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8462 -2.0760 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0208 -1.1698 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0779 -1.9442 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2811 1.1216 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3761 1.4393 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5535 -0.6849 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1458 -2.2724 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6124 -1.2825 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 -0.4787 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 2.4652 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1352 0.9832 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 -1.4302 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
4.2 InChl
InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1
4.3 InChlKey
FQEQMASDZFXSJI-UPJWGTAASA-N
4.4 Canonical SMILES
C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O
4.5 lsomeric SMILES
C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4C3=CC=CC4=O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 山豆根 |
Vietmese Sophora Root |
Radix Sophorae Tonkinensis |
7. 相关靶点
8. 相关疾病
