3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-3.4186 -1.4653 0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2753 -1.2528 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 2.8590 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3136 2.8379 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5704 -2.6705 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0233 -1.3970 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 -0.8730 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 0.7425 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3203 -0.6523 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7815 0.6367 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0287 0.8461 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2096 1.4954 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 -0.5452 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6864 1.3994 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4200 -1.3942 -1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4698 -1.4059 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0787 -1.2949 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 1.6161 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 0.8408 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 -0.5517 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 -1.3078 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7725 1.4839 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8709 -0.6701 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9418 0.7232 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7562 1.1186 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7878 2.4763 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4119 -2.4903 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4594 -1.0561 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8847 -1.0612 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4622 -2.5022 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 -1.0811 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5115 -1.0686 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0301 -2.3814 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 2.5675 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9033 1.2300 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0208 3.1436 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 -2.9365 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7821 -0.7886 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 18 2 0 0 0 0
5 21 1 0 0 0 0
5 37 1 0 0 0 0
6 23 1 0 0 0 0
6 38 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 17 1 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
13 17 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 24 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,9,10-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3
4.3 InChlKey
UCLUVPCGXYTYEK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C
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 |
| 肥一点红 |
Red Tasselflower |
Emilia coccinea |
| 海棠果 |
Kalofilum |
Calophyllum inophyllum |
| 松叶千里光 |
Pineleaf Groundsel |
Senecio abrotanifolius |
| 一点红 |
Sowthistle Tasselflower |
Emilia sonchifolia |
7. 相关靶点
8. 相关疾病
