3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
2.4631 -2.5094 -0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5421 0.6707 -0.4340 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4322 -0.4927 0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7302 -0.3858 1.6996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9309 -0.1317 0.7429 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3194 1.6813 0.9072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1563 0.9513 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8818 1.9252 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 -1.2101 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 -1.4460 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 0.8967 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6943 0.9654 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8069 -1.1788 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 -0.3108 -1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 1.5412 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 -1.2759 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3121 0.8260 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6523 -0.5165 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1157 -0.9269 2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6779 0.4382 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7196 2.6562 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6700 0.8005 2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 1.5396 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 2.5868 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 2.4593 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 -2.0598 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 -1.6579 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 -2.0886 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 -2.0063 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 1.5190 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 1.6005 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5955 -0.6736 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 -2.1256 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 -0.8777 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 -0.0526 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 2.6192 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 0.6974 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2210 1.4348 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 -0.3783 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1677 -1.1385 -1.5259 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 12 1 0 0 0 0
3 9 1 0 0 0 0
3 11 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 9 1 0 0 0 0
4 19 1 0 0 0 0
5 10 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 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 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 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 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-en-6-one
4.2 InChl
InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/t11?,12?,13-/m0/s1
4.3 InChlKey
GSQQGCZVTAUICD-BPCQOVAHSA-N
4.4 Canonical SMILES
C1CCN2CC3CC([C@@H]2C1)CN4C3=CCCC4=O
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
