3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-3.3763 0.2209 -0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5862 0.8977 1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5890 -1.6975 1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8250 -2.3006 -1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 -1.0664 2.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 0.0204 -3.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9873 0.1255 0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 3.9835 -0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2426 -3.3550 -0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2516 -1.5922 0.6053 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3189 -1.2026 -0.8714 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4917 -0.5451 1.4198 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9322 -0.8240 -1.3969 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1646 -0.1793 0.7551 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9917 -0.3195 -2.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 1.3713 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2851 0.5211 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 2.7056 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 1.0085 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 2.3414 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 3.1958 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 2.8283 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2175 0.5836 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4531 1.8404 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2734 -0.4488 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2973 -0.3943 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2525 -1.4850 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2941 -1.3700 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 -2.4606 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2702 -2.4031 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8003 -2.5853 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0198 -0.3681 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1115 0.3481 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2505 -1.6850 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -1.0440 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6118 0.5791 -2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3809 -1.0818 -3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5343 -1.9183 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2035 -3.0425 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6673 -1.8648 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3425 0.6922 -2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -0.5149 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 3.3688 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 4.2368 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 2.1990 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3393 0.3813 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -1.5498 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0813 -1.3171 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 -3.2621 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8658 -3.1597 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 11 1 0 0 0 0
4 39 1 0 0 0 0
5 12 1 0 0 0 0
5 40 1 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 22 2 0 0 0 0
9 30 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-8,17-23,25-27H,9H2/t17-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
QUUXGUXWWVHPPP-YMQHIKHWSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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
