3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.6165 -0.0710 -0.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 2.1641 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8368 -1.8779 0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5918 0.1664 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3418 -1.1357 0.9635 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0851 0.3097 1.0918 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1621 -1.3705 -0.4800 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8958 0.8984 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9464 -0.2183 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 0.5371 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 -1.3120 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0341 0.0358 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0597 1.0729 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 0.8292 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 -0.4201 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 1.8599 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3652 -0.6488 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7509 1.6314 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2460 0.3770 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 -2.8277 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4301 0.6870 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5682 -2.3426 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 1.8173 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9159 1.1322 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9904 -0.5109 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 0.1012 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4023 1.6095 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0388 0.0438 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1366 -2.1225 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4804 -1.4976 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 0.7599 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6682 -1.6742 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3191 -1.2266 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 2.8396 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4318 2.4343 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7607 -0.7407 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 -3.7419 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 -2.4489 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0497 -3.0665 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
4.2 InChl
InChI=1S/C15H19NO4/c1-19-14-6-9(2-5-13(14)17)15(18)20-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16-17H,3-4,7-8H2,1H3/t10-,11+,12?
4.3 InChlKey
GWWGRYGNRKFSSX-FOSCPWQOSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(=O)OC2CC3CCC(C2)N3)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3)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
