3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
6.2829 -1.0407 0.2406 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0803 1.6510 -0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6722 -0.7807 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 -0.6268 -1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1043 1.7938 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 3.9261 1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 3.7106 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4156 -2.5866 0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8868 -0.1895 1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7484 -0.9869 -1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 -0.3885 -0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 -4.6250 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 -4.3959 0.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9706 3.0484 -1.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0471 2.5243 0.4573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7227 1.6159 0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9902 2.9159 0.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1630 0.4435 -0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4741 2.7188 0.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6367 0.3979 -0.2379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7206 3.9693 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 -1.2547 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 -0.5191 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 -2.6322 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 -1.1641 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 -2.5399 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1725 -3.2800 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 -3.1941 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6692 -1.0033 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8015 -2.3164 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8155 -0.0765 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8593 1.0646 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 -0.3363 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9419 1.9404 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9432 0.5392 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9838 1.6775 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6683 1.4046 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 3.2563 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4814 0.5171 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 2.4748 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 0.1560 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 4.2316 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 4.8266 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4274 2.5482 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1111 3.6363 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 2.9582 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 0.5496 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 -3.1998 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8757 -2.8199 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7408 -2.7966 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 -4.9637 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 1.2840 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8563 -1.1999 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7463 0.3253 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7895 3.5386 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6686 2.1824 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 17 1 0 0 0 0
6 45 1 0 0 0 0
7 21 1 0 0 0 0
7 46 1 0 0 0 0
8 49 1 0 0 0 0
11 25 1 0 0 0 0
11 29 1 0 0 0 0
12 27 1 0 0 0 0
12 51 1 0 0 0 0
13 28 2 0 0 0 0
14 34 1 0 0 0 0
14 55 1 0 0 0 0
15 36 1 0 0 0 0
15 56 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 50 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
33 35 2 0 0 0 0
33 53 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
4.2 InChl
InChI=1S/C21H20O14S/c22-7-16-18(27)19(28)20(35-36(29,30)31)21(34-16)32-9-4-12(25)17-13(26)6-14(33-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-28H,7H2,(H,29,30,31)/t16-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
RADMEXUHLCJBEW-QNDFHXLGSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OS(=O)(=O)O)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
