3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
0.3177 -0.3472 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 -1.9308 -0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9022 -0.9157 -0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5505 0.7520 0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2246 1.9913 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 2.4487 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 1.2773 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 -0.0338 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 0.3057 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -1.1137 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5156 1.4914 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -0.8896 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 0.4121 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8633 0.2445 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 -0.0429 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 -2.5158 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1812 -0.1658 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 -0.4532 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 -0.5147 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 0.9821 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 2.8054 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 1.7595 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 2.9247 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5105 3.1909 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 2.5019 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4692 0.5942 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 0.5131 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7403 -0.0128 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 -2.5817 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -3.0908 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 -3.0031 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8592 -0.2094 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0658 -0.7262 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3306 -2.7821 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3704 -0.8990 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 19 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1
4.3 InChlKey
GDHZZZRERDPSTA-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1OC(CC2)C3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)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 |
| 黄花远志 |
Yellowflower Milkwort |
Polygala arillata |
| 龙血树 |
Dragontree |
Dracaena draco |
7. 相关靶点
8. 相关疾病
