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
0.1160 -0.9928 0.4628 N 0 0 2 0 0 0 0 0 0 0 0 0
1.5809 0.8048 -0.4275 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9802 -0.0190 0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8788 1.1409 -0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3710 -0.6882 0.6397 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4310 -0.2998 0.5523 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5035 1.7996 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 2.1693 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 0.3547 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 -1.5525 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0612 -1.8295 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 1.5211 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4182 -2.5361 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 -1.2967 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 1.4886 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9526 -0.5946 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 0.5301 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 0.4066 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 0.7575 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 -1.3596 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 0.1289 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 2.5580 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 2.3203 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 2.9620 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 2.6517 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 0.7537 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4696 -0.1216 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -0.9377 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 -2.1037 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 -2.6244 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0589 -1.2476 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 1.1762 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1368 2.2710 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 -3.2641 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5274 -3.1034 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 -1.8040 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5135 -2.0707 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 2.0097 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9763 2.2491 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7691 -1.3109 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -0.1913 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 1.0771 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 0.1109 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 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 14 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
8 25 1 0 0 0 0
9 12 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 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.02,7.013,17]heptadecane
4.2 InChl
InChI=1S/C15H26N2/c1-2-9-16-11-13-6-3-5-12-7-4-10-17(15(12)13)14(16)8-1/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1
4.3 InChlKey
ZUZDBCDZKDLXPJ-ZQDZILKHSA-N
4.4 Canonical SMILES
C1CCN2C[C@@H]3CCC[C@@H]4[C@H]3N([C@H]2C1)CCC4
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
