3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-5.3818 -0.8381 -0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3932 0.9562 0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 -0.2304 -1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 3.3045 -0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8430 -0.9794 1.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5581 0.2917 -0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9658 -0.9670 -1.1075 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1078 0.4254 0.8296 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1773 -1.5524 0.0345 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7624 1.1611 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 -1.0248 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6719 0.5168 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 0.5053 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 1.0527 0.3662 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1115 0.0571 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 2.4213 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 -0.8735 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8940 0.1121 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3743 -1.7866 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 -0.8011 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1782 -1.7506 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 1.1819 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 -1.0405 -2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8723 0.8814 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -2.6453 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 -1.0207 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 2.2101 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4272 1.1873 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 -1.4234 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 -1.4395 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 0.8811 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 1.1998 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 2.3870 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1822 2.8668 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7074 -0.9108 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7276 0.8121 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 3.0008 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5606 -2.5267 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5603 -0.7779 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9900 -2.4629 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 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 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4R,5R)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
4.2 InChl
InChI=1S/C16H19NO4/c18-8-11(9-4-2-1-3-5-9)16(19)20-10-6-12-14-15(21-14)13(7-10)17-12/h1-5,10-15,17-18H,6-8H2/t10?,11-,12-,13+,14-,15+/m1/s1
4.3 InChlKey
MOYZEMOPQDTDHA-YQYZCKNZSA-N
4.4 Canonical SMILES
C1C(CC2C3C(C1N2)O3)OC(=O)C(CO)C4=CC=CC=C4
4.5 lsomeric SMILES
C1[C@@H]2[C@@H]3[C@@H](O3)[C@@H](N2)CC1OC(=O)[C@H](CO)C4=CC=CC=C4
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
