3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.6249 -1.7934 -0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9434 2.3275 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2333 0.8461 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1081 -1.9167 -0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 2.2976 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 0.7767 0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 0.3124 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5488 -1.0807 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 0.2943 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6452 1.0760 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 0.9675 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 -1.0977 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0223 0.2181 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7298 -1.8253 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9647 -1.1757 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 0.9315 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9789 -1.8593 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 0.1651 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2229 -1.2276 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0026 2.9555 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 1.1589 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6636 -2.2843 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6669 -0.0667 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 -2.9118 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 2.0155 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9287 -2.9449 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0889 -1.8807 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9890 2.7996 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2277 2.5739 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 4.0292 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 1.8364 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 0.2467 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7541 1.6578 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5738 -2.8622 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 -2.9068 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 -1.3941 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7119 -0.6858 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7298 -0.6630 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5459 0.5861 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 10 2 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
11 13 1 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2,3,7-tetramethoxyxanthen-9-one
4.2 InChl
InChI=1S/C17H16O6/c1-19-9-5-6-11-10(7-9)15(18)14-12(23-11)8-13(20-2)16(21-3)17(14)22-4/h5-8H,1-4H3
4.3 InChlKey
FYLQNKRJVPRLKX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)OC3=CC(=C(C(=C3C2=O)OC)OC)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 |
| 红柴胡 |
Red Thorowax |
Bupleurum scorzonerifolium |
7. 相关靶点
8. 相关疾病
