3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
2.3269 0.4600 -1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0382 -1.6308 -0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -1.7761 -0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 0.6489 0.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7504 -0.1736 -0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4149 0.3811 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 0.4283 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 0.9215 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 -0.0799 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 -0.0853 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 0.1933 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 -0.6482 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 1.5750 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2497 -0.5786 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 -0.3834 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 0.1493 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 0.5678 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 1.6446 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4116 -0.1471 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9318 -0.4114 1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 -2.2361 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9390 1.1808 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 0.6339 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 2.0177 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 -0.4569 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 2.4239 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2029 -0.6034 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8954 0.3499 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4651 2.5405 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6163 -0.6457 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0297 -2.4081 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8356 -1.8312 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3718 -2.1097 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8812 -3.3078 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2169 -0.3939 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8119 0.5704 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6458 2.2157 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9941 1.1657 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 18 2 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
15 20 2 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
20 30 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-hydroxy-3,4-dimethoxyphenyl)-2H-chromen-7-ol
4.2 InChl
InChI=1S/C17H16O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3
4.3 InChlKey
SZZKTMJLZNFNGL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2)O)OC
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 |
| 降香 |
Odoriferous Rosewood |
Lignum Dalbergiae odoriferae Rosewood |
| 降真香 |
Odorate Rosewood Equivalent plant: Dalbergia sisso |
Dalbergia odorifera |
7. 相关靶点
8. 相关疾病
