3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.3380 -1.5139 0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 0.9649 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3869 -1.7993 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 2.5683 -0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 2.6488 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 -1.5274 0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9736 0.5441 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5276 0.6129 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 -0.8435 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 -0.7787 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2545 1.3496 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 1.1549 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7467 1.2918 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -1.6276 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 0.3663 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6921 -1.4980 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2705 -1.0222 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9120 -0.8246 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9390 0.5676 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6275 2.3883 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9522 -2.2450 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2889 -0.7772 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 2.2366 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 -2.7101 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6760 -2.5832 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8568 1.1438 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9421 3.0423 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 2.8535 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 2.7445 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6794 2.6925 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8378 -2.8447 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2552 -1.3926 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2376 -2.8687 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4125 -0.1222 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1153 -1.4952 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 -0.2312 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 11 2 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 16 2 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
18 19 2 0 0 0 0
19 26 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
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-3,6,7-trimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C16H14O6/c1-19-8-4-10(17)15-14(5-8)22-11-7-13(21-3)12(20-2)6-9(11)16(15)18/h4-7,17H,1-3H3
4.3 InChlKey
YBXGACGRJWDKHC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)OC)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 |
| 远志 |
Thinleaf Milkwort Equivalent plant: Polygala sibir |
Polygala tenuifolia |
7. 相关靶点
8. 相关疾病
