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
-0.8635 2.3708 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5141 -2.0572 0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5566 1.7924 -0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2083 -1.4782 0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 -0.8251 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 -2.8787 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0845 1.1547 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1571 -3.6076 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 3.9153 -0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 -0.0014 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 0.3150 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 -1.3228 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 1.0268 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4655 1.6365 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9514 -0.7133 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 0.7707 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1838 -1.6015 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -0.4574 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 -0.5530 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 -2.4281 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 1.9149 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4831 2.7419 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 0.8663 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5853 2.7515 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1641 -0.8948 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2362 -2.4377 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 2.9395 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 -3.5162 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5749 0.3176 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 2.3363 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 3.0683 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 3.6306 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1272 0.0639 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 -1.6891 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2075 -1.1241 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2737 -2.7566 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8783 -2.0221 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 -3.3156 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
6 17 1 0 0 0 0
6 28 1 0 0 0 0
7 23 1 0 0 0 0
7 29 1 0 0 0 0
8 20 2 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
18 23 2 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,13-dihydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
4.2 InChl
InChI=1S/C17H12O9/c1-22-11-6(18)4-5-7-8-9(17(21)26-12(7)11)10(19)14(23-2)15(24-3)13(8)25-16(5)20/h4,18-19H,1-3H3
4.3 InChlKey
BLICLJSLKJVPKA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C3=C1OC(=O)C4=C3C(=C(C(=C4O)OC)OC)OC2=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
