3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-0.2973 -0.6913 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 3.1358 -0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5936 2.2148 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 -2.4930 0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0855 0.4166 0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7380 1.6930 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 -0.4555 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 0.8248 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7259 1.9956 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5490 0.0641 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8807 -1.5750 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 0.9904 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2638 -1.4119 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 -0.1322 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4899 0.5601 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 -0.7557 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2961 -2.9519 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8381 0.2357 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3040 -1.0800 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 -0.5843 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8783 0.5390 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3248 2.5380 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 1.5864 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 -0.0123 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 1.2015 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2448 -1.1443 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 -3.0438 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 -3.7254 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 -3.1747 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5710 0.6222 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6218 -1.7160 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2951 -0.8360 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 2.1072 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0113 -2.1868 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 9 2 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 19 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O4/c1-9-11(17)7-12(18)15-13(19)8-14(20-16(9)15)10-5-3-2-4-6-10/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
4.3 InChlKey
QSRIZZQWNHKERT-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3
4.5 lsomeric SMILES
CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3
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
