3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-2.7409 0.5193 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 0.0326 1.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1225 2.1254 1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1261 1.3774 -1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4091 0.3011 2.6232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 -0.4604 -0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 0.0330 -3.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 -3.1043 -0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2301 2.0630 1.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 -4.2146 0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3139 1.0802 0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9572 1.4564 -0.9120 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0582 0.9120 1.3817 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8887 0.5139 -1.4709 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0261 0.0246 0.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4318 0.9400 -2.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -0.7054 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4482 -0.1413 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 0.7587 0.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9932 1.8285 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 -0.9454 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 1.3172 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9841 -2.0772 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -2.3133 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 1.2222 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0477 -2.8785 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8301 0.9665 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2607 1.9050 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0860 1.3935 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5166 2.3321 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 2.0763 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 -3.6967 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6670 -4.6416 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9285 0.1727 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6045 2.4958 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 1.8928 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 -0.5144 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4182 -0.9988 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9881 1.9410 -2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2510 0.9253 -3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5958 2.9427 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9428 1.8436 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5899 0.1923 3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 0.5222 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 2.7458 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8986 2.0665 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9298 -2.5430 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 0.0447 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1875 0.4483 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9496 2.1119 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4063 1.1972 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 2.8645 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9066 2.4098 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 -4.2891 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 -2.9256 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 -4.3596 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6460 -4.1926 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7795 -5.7289 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 -4.3806 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 12 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 16 1 0 0 0 0
7 48 1 0 0 0 0
8 24 1 0 0 0 0
8 32 1 0 0 0 0
9 22 2 0 0 0 0
10 26 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16-,18-,19+,20-,23-/m1/s1
4.3 InChlKey
HTJQSWAVTHDBPX-BETRLRHMSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)OC4C(C(C(C(O4)CO)O)O)O)OC
4.5 lsomeric SMILES
COC1=C(C2=C(C(=O)C[C@@H](O2)C3=CC=CC=C3)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
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
