3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-2.6250 1.7251 1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 -0.5257 0.4919 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4788 0.6385 -0.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 1.5172 -0.8948 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0670 -0.6871 -1.6676 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6518 0.8319 0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5409 0.6382 -2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 -0.4161 -1.0781 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9230 -1.3583 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 1.8275 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 0.8513 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -1.7055 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -1.1827 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0322 0.1873 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 -1.2107 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5186 -1.3670 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 0.7351 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3066 -0.4991 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1839 2.4686 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 -1.3455 -2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 1.4344 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1172 1.1304 -2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 0.4668 -2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 0.0038 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 -2.3306 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8537 -1.5759 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 2.4179 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 2.4451 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 1.8872 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 0.3411 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5732 -2.2308 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2923 -2.3863 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7011 -2.2030 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.6515 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 0.7982 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0597 0.1351 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 -1.8740 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1210 -1.6253 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 -2.2845 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 -0.8437 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 -1.0739 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 -0.1763 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 6 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 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 11 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 12 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
4.2 InChl
InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1
4.3 InChlKey
JYIJIIVLEOETIQ-XDQVBPFNSA-N
4.4 Canonical SMILES
C1CCN2CC3CC(C2C1)CN4C3CCCC4=O
4.5 lsomeric SMILES
C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=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
