3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
1.1291 -2.6871 0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0115 -0.0640 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8748 0.7162 0.4092 N 0 0 1 0 0 0 0 0 0 0 0 0
1.9185 -0.6449 0.1073 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5131 0.5431 -1.6569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3070 -1.5039 -0.5903 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3041 -0.6893 0.2716 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8851 0.3865 -0.9548 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0246 -0.8547 -1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 1.3434 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7460 -0.8209 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 -1.6903 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4486 1.7281 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 1.5078 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7261 -0.0160 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1848 -0.7868 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 1.4324 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8203 1.5557 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 0.5446 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 1.0606 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7130 -2.5080 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 -1.1256 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 0.0037 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7079 -1.4417 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 -0.8044 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 2.3645 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 1.4423 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8230 -0.4967 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 -1.8748 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7823 2.1697 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5201 2.4381 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4951 2.5551 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7778 1.1475 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8068 -0.4698 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 -1.2613 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -1.4661 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9206 1.9719 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 1.9439 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 2.5186 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5465 1.2188 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7259 0.3962 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 0.9396 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6159 0.4604 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 1 0 0 0 0
2 43 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 9 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 9 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,9R,10S,12R)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one
4.2 InChl
InChI=1S/C15H24N2O2/c18-11-4-6-16-9-10-7-12(14(16)8-11)15(19)17-5-2-1-3-13(10)17/h10-14,18H,1-9H2/t10-,11+,12+,13+,14-/m0/s1
4.3 InChlKey
UGCQEPKCDSOOAO-MRTXSQPYSA-N
4.4 Canonical SMILES
C1CCN2[C@H](C1)[C@H]3C[C@@H](C2=O)[C@@H]4C[C@@H](CCN4C3)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
