3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
1.4663 -1.3254 -0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 1.8781 0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3562 -3.3273 -0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 2.6035 0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0666 -2.0337 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0603 -0.1186 -0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0741 -0.1952 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6032 -0.4514 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 0.6044 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3218 0.3329 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 -1.4725 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4511 0.4544 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1482 -1.7679 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1380 -0.9815 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5281 0.6709 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 -2.0339 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6630 1.4252 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 1.0361 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 -0.3193 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 2.0033 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7395 -0.7113 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1184 1.8728 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7497 0.2509 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4246 1.6055 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 -2.1541 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0423 -1.2043 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 -2.0247 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9997 1.4378 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1252 -0.1856 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 0.5819 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8152 -2.6228 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3358 0.2382 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 3.0627 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 2.5194 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3797 2.3632 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 2.3936 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2036 2.3631 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 -3.3292 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 -2.1095 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6160 0.6792 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 17 2 0 0 0 0
5 21 1 0 0 0 0
5 39 1 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
15 22 2 0 0 0 0
15 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 24 2 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one
4.2 InChl
InChI=1S/C18H16O6/c1-4-18(2,3)9-7-11(20)17-12(14(9)22)13(21)8-5-6-10(19)15(23)16(8)24-17/h4-7,19-20,22-23H,1H2,2-3H3
4.3 InChlKey
DUEPHQIDRAQTIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=C(C=C3)O)O)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
7. 相关靶点
8. 相关疾病
