3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
3.8965 0.6723 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1427 -1.5169 -0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8195 -0.4974 -0.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1790 2.0806 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7335 -2.4679 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 3.1886 0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2225 -0.2873 -1.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2997 -1.2017 2.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 -0.4945 1.8239 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6038 0.9375 0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6031 -0.2170 0.0718 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2474 1.2499 -0.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5005 -1.1452 -0.4379 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8329 1.5554 0.3277 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1238 -0.6931 0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4117 2.9824 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 -1.2583 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9444 -0.8988 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4041 -1.3554 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 -0.6369 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 -0.7340 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 -1.0935 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2365 -0.4490 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 -0.0932 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 -0.0447 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5485 0.1767 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4713 -0.8684 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9934 1.4782 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8332 -0.6129 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3553 1.7336 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2752 0.6881 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4894 -0.1775 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8013 -0.4064 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3361 1.4743 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5198 -1.1955 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7623 1.4289 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 -0.8231 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4039 3.1537 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 3.7201 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4951 0.1154 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1030 1.8930 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6211 -2.7330 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 2.5231 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 -0.8232 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0981 -1.6540 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0787 0.1982 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 -1.4584 3.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 -1.8879 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 2.3038 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4927 -1.4709 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6936 2.7491 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3018 -0.9077 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4614 -0.6315 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5051 0.2033 0.2239 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 40 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 13 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 22 1 0 0 0 0
8 47 1 0 0 0 0
9 23 2 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 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 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
4.3 InChlKey
LFEUICHQZGNOHD-RECXWPGBSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
