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
3.0239 1.8813 1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3741 -0.4667 0.6100 N 0 0 2 0 0 0 0 0 0 0 0 0
1.5776 0.5608 -0.0409 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6815 1.3956 -0.9242 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7338 0.8652 0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0408 -0.8982 -1.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4327 0.3977 -2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -1.4327 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1601 0.9017 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 1.6953 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 -0.9764 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3379 -0.6788 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 0.3955 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7985 -0.9793 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2398 -1.6693 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 0.8102 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 -1.4818 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7081 -0.3202 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 2.3355 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 1.5587 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2001 -1.6397 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 0.7823 -2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 0.2257 -2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 -1.6869 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7023 -2.3678 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2279 0.2956 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 1.9288 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2235 2.4043 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5180 2.2049 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 -0.3521 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 -1.9849 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1803 0.3495 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2637 1.1016 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 -1.2749 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 -1.7241 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 -2.6421 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1411 -2.3129 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6140 -0.1656 1.3983 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,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-/m1/s1
4.3 InChlKey
FQEQMASDZFXSJI-JHJVBQTASA-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
