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
-1.3440 2.4569 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 0.4676 1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3696 1.5159 -0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8479 3.7396 0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 -0.5513 0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 4.5454 -1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -1.7104 -0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 2.0935 1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 2.5173 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3895 -1.1080 -0.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0971 -3.2988 -2.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 -5.0149 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0098 1.5942 -0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5803 3.0565 -0.5940 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1313 0.8465 0.5318 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0785 3.1323 -0.8902 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6487 1.0654 0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5698 4.5681 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 0.0211 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 -1.2195 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4858 0.9529 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7777 0.4305 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 -0.8800 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 -2.2123 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9226 1.2309 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 -1.3996 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3239 -2.2915 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8090 -3.0740 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1356 0.7091 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2036 -0.6035 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 -3.2318 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8352 -4.0143 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 -4.0931 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5211 -0.2405 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9498 1.1086 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1595 3.5601 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 1.1628 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8487 2.6413 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 0.5974 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7108 5.0896 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 5.1363 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5947 0.5735 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7972 3.6398 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9450 -0.9783 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 4.0281 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1137 -2.4219 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -1.6290 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 -3.0244 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9930 1.3734 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -4.6790 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 2.7735 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 -4.0027 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3906 0.6280 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3767 -0.8047 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7658 0.0466 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6358 -5.5213 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 51 1 0 0 0 0
10 30 1 0 0 0 0
10 34 1 0 0 0 0
11 31 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 56 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 31 1 0 0 0 0
27 47 1 0 0 0 0
28 32 2 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1
4.3 InChlKey
PHEWILLIAJUBQE-UVHBULKNSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O
4.5 lsomeric SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O
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
