3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
1.4061 -0.9621 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 1.7776 -0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 0.5877 1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2860 -2.7151 1.7363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 3.6864 -0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3836 0.9086 -0.5014 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9445 -0.4940 -0.6875 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7490 0.9883 0.5399 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0808 -0.5104 -1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9763 0.1629 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 -1.8482 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 -2.1190 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 -2.6135 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 0.7340 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0470 -1.1448 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 3.0973 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 -0.0265 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 -1.9054 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 -1.3461 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 3.7426 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 1.2357 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 -1.1745 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 2.0245 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8485 0.2419 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6862 -0.3112 -2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 -2.1985 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2117 -3.5797 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9397 1.7600 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 -1.6070 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 0.6642 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 0.4085 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 -2.9335 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 -1.9385 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 3.6726 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 3.2591 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 4.7993 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 12 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R)-2-hydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
4.2 InChl
InChI=1S/C15H16O5/c1-10(16)19-15(12-8-5-9-13(17)20-12)14(18)11-6-3-2-4-7-11/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15+/m1/s1
4.3 InChlKey
ZBNYDADZMLZTAX-YUELXQCFSA-N
4.4 Canonical SMILES
CC(=O)OC(C1CC=CC(=O)O1)C(C2=CC=CC=C2)O
4.5 lsomeric SMILES
CC(=O)O[C@@H]([C@H]1CC=CC(=O)O1)[C@@H](C2=CC=CC=C2)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 台湾哥纳香 |
Ｔaiwan Goniothalamus |
Goniothalamus amuyon |
7. 相关靶点
8. 相关疾病
