3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.0397 0.3504 1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 2.5367 -1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7687 -2.0165 -0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 2.1321 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.8352 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 1.6460 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9975 0.3608 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 0.4951 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1681 -0.1960 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 2.4106 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 1.8708 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 -0.1115 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 -0.3267 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -0.2794 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4244 -1.5016 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5885 -1.4174 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 -2.1110 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1077 -1.6891 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4939 -1.6419 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 -2.3467 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9068 1.6900 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 3.2165 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 2.3311 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 2.2865 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 3.4209 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0806 0.4240 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4554 0.1761 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 0.2592 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6876 -2.0491 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8313 -3.1281 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8147 -2.2382 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 -2.1537 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 -3.4075 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 -1.3954 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 10 2 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-2-(2-phenylethyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O3/c18-13-7-9-17-15(10-13)16(19)11-14(20-17)8-6-12-4-2-1-3-5-12/h1-5,7,9-11,18H,6,8H2
4.3 InChlKey
QIYUDFMVCDXKBQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O
4.5 lsomeric SMILES
-
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 |
| 白木香 |
Chinese Eaglewood |
Aquilaria sinensis |
| 蚕沙 |
Bombyx Mori L. |
- |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 千里光 |
Climbing Groundsel |
Senecio scandens [Syn. Senecio chinensis] |
| 乌药 |
Combined Spicebush Root |
Radix Linderae |
7. 相关靶点
8. 相关疾病
