3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-0.5497 -0.6919 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 3.1335 -0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3289 2.2193 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 -2.5121 0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 0.4169 0.3460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9894 1.6928 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 0.8220 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 -0.4576 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4758 1.9938 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -1.5780 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7988 0.0661 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7470 0.9860 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5693 -0.1374 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 -1.4165 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -2.9537 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 0.5623 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 -0.7534 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0539 0.0262 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0840 0.2391 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 -1.0768 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4976 -0.5803 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 0.5391 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 2.5385 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 1.5862 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2174 -3.0339 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7640 -3.7234 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 -3.1923 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 1.2032 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 -1.1424 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3403 0.9526 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5205 -0.7613 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4964 0.0193 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8129 0.6261 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8838 -1.7125 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 2.1702 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5483 -0.8312 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 -2.3127 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 9 2 0 0 0 0
3 12 1 0 0 0 0
3 35 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,13,19-20H,8H2,1-2H3/t13-/m0/s1
4.3 InChlKey
HAIHGFWQOPJMPV-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3)C)O
4.5 lsomeric SMILES
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)C)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 |
| 洋蒲桃叶 |
Samalanga Syzygium |
Syzygium samarangense |
7. 相关靶点
8. 相关疾病
