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
2.8262 -3.2588 -0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4816 1.6858 0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 0.3693 -0.3278 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.6128 0.5013 -0.4947 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 0.4450 0.7351 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0741 -0.8041 0.7073 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1738 1.7457 0.6179 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8576 -0.7633 -0.5428 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9252 -2.0743 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 1.6965 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 2.9852 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8560 -0.8544 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 -2.1218 -0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9358 1.5428 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 -1.9701 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 2.8486 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9193 -1.9191 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9281 0.6128 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -0.6671 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 0.4626 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5566 -0.7517 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 1.8215 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 -0.7145 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 -2.0927 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 -2.9848 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4052 2.5950 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2412 1.6509 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 3.1188 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 3.8874 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 -0.8452 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 -0.9041 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 -2.2475 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6653 1.4704 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 1.5791 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2387 -2.9161 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 -1.9508 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7306 2.8930 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 3.6955 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5362 -1.9299 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5572 -2.8028 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 -0.5575 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 -0.7583 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5109 -3.2741 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 43 1 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 13 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 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 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
(1R,2R,9S,15S,17S)-15-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
4.2 InChl
InChI=1S/C15H24N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h10-13,15,18H,1-9H2/t10-,11-,12+,13+,15-/m0/s1
4.3 InChlKey
JTWPUVIWKODBID-WHPHWUKISA-N
4.4 Canonical SMILES
C1CC2C3CC(CN4C3C(CCC4)CN2C(=O)C1)O
4.5 lsomeric SMILES
C1C[C@@H]2[C@H]3C[C@@H](CN4[C@H]3[C@@H](CCC4)CN2C(=O)C1)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
