3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-0.9613 2.7612 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 0.8929 0.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 1.7799 1.7314 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 1.3659 -1.8963 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 4.1289 -1.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8889 -1.5532 -0.2481 O 0 3 0 0 0 0 0 0 0 0 0 0
4.0783 2.6524 0.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -1.1027 -0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1971 -3.1019 2.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8489 -4.2829 -0.3819 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5337 2.1609 0.3759 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8136 1.1830 -0.5619 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0332 3.5953 0.1931 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2951 1.3895 -0.5620 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5090 3.6569 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 0.3955 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7309 -1.0298 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 1.1466 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 0.5855 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -0.7476 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4743 -1.8847 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 1.3488 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2774 -1.3142 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 -2.0972 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8013 -2.4775 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3564 0.7790 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 -0.5506 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4162 -2.9024 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 -3.2828 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -3.4952 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 2.1174 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0509 0.1573 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 4.2356 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8874 0.8418 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 4.6618 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 3.4258 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 2.3854 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 0.6767 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 5.0507 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 2.1908 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3332 -2.3510 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 -1.6432 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -2.3169 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2635 1.3716 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 -3.7379 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9833 3.0077 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3405 -0.4334 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8190 -2.6132 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9158 -4.6054 -1.2971 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 14 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 12 1 0 0 0 0
4 38 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 17 2 0 0 0 0
6 20 1 0 0 0 0
7 22 1 0 0 0 0
7 46 1 0 0 0 0
8 27 1 0 0 0 0
8 47 1 0 0 0 0
9 28 1 0 0 0 0
9 48 1 0 0 0 0
10 30 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 41 1 0 0 0 0
24 28 1 0 0 0 0
24 42 1 0 0 0 0
25 29 2 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 45 1 0 0 0 0
M CHG 1 6 1
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1
4.3 InChlKey
KUCVMQMKRICXJC-UHFFFAOYSA-O
4.4 Canonical SMILES
C1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)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
