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
2.3805 -2.5409 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 0.6014 0.5462 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3857 -0.4357 -0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 -0.0444 -1.7693 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9138 0.0197 -0.7470 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3341 1.8396 -0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1733 1.3567 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 1.9092 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5648 -1.3603 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 -0.9617 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6339 0.7278 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4180 0.9266 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7436 -1.2743 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 -0.6202 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 1.4132 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 -1.3373 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 0.5453 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 -0.7646 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1512 -0.4083 -2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6814 0.6737 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7373 2.8528 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9470 2.0319 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6367 1.3427 -2.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4821 2.2712 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 2.6510 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8425 -2.0759 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9098 -1.7630 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -1.9430 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 -1.1638 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3768 1.4371 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2813 1.1208 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1414 -2.2759 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5517 -0.6890 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1737 -0.4823 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6089 -1.2839 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 2.4637 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1318 0.9800 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 -1.4325 1.4336 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
(1S,9S,10R)-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+/m0/s1
4.3 InChlKey
FQEQMASDZFXSJI-RWMBFGLXSA-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
7. 相关靶点
8. 相关疾病
