3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-0.7322 -0.2044 -0.6158 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6959 -0.1147 -0.6477 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7906 0.8752 0.3883 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5213 -0.9937 -0.5361 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9204 -1.0788 -0.6075 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7438 0.9377 0.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4585 1.7675 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0527 1.7321 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2159 -0.2625 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3214 0.8772 0.2627 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5483 -1.9405 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9653 -2.0203 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6843 -2.8412 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 1.8167 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9656 -0.7932 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2778 1.0091 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0525 -0.4922 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5642 1.7261 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8109 0.4567 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5294 -1.6237 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 -1.7145 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 0.5027 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 2.5247 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 2.3119 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0076 2.2608 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 2.5028 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 -0.9240 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 0.1575 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4127 0.4524 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4409 -2.5758 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -1.3772 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 -2.7016 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 -1.4593 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6940 -3.4343 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 -3.5501 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 2.6358 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 2.2904 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3169 -0.4578 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 -1.8794 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7486 1.1925 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9875 1.3662 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 -0.9752 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7667 -0.9273 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5345 2.1858 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6473 2.5280 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4708 1.1151 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 18 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 13 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
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,7S,9R,11S,13S)-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecane
4.2 InChl
InChI=1S/C16H28N2/c1-12-9-14-6-4-7-16-17-8-3-2-5-13(17)11-15(10-12)18(14)16/h12-16H,2-11H2,1H3/t12-,13-,14-,15+,16+/m0/s1
4.3 InChlKey
YURLNPVZEVJTQP-RFBLXINOSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3CCCC4
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
