3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-3.2206 -1.3876 0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4781 -1.3790 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 2.8402 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 2.7062 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7229 -2.8950 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5102 -0.7387 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0977 0.7735 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 -0.6231 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4910 0.7715 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 0.7720 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 1.4744 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 -0.6210 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3639 1.4860 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2661 -1.2395 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2172 -1.2303 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 -1.3189 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 1.4869 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 0.6581 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -0.7297 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 1.2468 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 -1.5361 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2269 0.4360 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0956 -0.9528 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4440 1.2952 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4184 2.5663 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7524 -0.9365 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2922 -0.8576 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3056 -2.3351 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2564 -2.3256 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2412 -0.8476 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6683 -0.9208 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 -2.4065 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2149 2.3260 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 3.1569 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2151 0.8869 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9862 -1.5756 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 -3.1280 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 17 2 0 0 0 0
5 21 1 0 0 0 0
5 37 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 16 1 0 0 0 0
9 13 2 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
12 16 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,10-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3
4.3 InChlKey
NHNIESSJWQBRJW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)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 |
| 狗脊 |
Cochinchina Cudrania |
Cudrania cochinchinensis |
| 海棠果 |
Kalofilum |
Calophyllum inophyllum |
| 黑线条藤黄 |
Nigroline Garcinia |
Garcinia nigrolineata |
7. 相关靶点
8. 相关疾病
