3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
2.5298 0.8735 -0.8307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9974 -1.3911 -0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4315 1.9150 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 3.9268 0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3915 -0.6904 0.8171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 -0.3165 0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4703 2.6777 -1.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 -2.6376 -1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -3.7932 0.8403 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3799 -1.0142 -2.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0013 0.8151 -1.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 3.0220 2.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0738 1.6365 0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1814 2.6165 -0.4995 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7426 0.1890 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7090 2.2168 -0.3786 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2380 -0.0715 -0.0318 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8096 3.1112 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8497 -1.5694 0.2015 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9167 -2.0486 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4632 -2.1614 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 -1.3828 -1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6465 -1.5010 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5887 -0.7654 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 -3.2512 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 0.2036 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 -3.3667 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 0.3832 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 -3.9116 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1007 0.9531 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3096 1.3418 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 2.0942 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3782 1.8967 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 1.7906 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4879 2.6453 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1312 -0.0507 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 2.2822 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8966 -0.0014 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0638 3.0440 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8704 4.1578 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5767 -2.2402 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6060 2.8437 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 3.9127 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 -0.4946 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5171 -0.7167 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5115 -0.5687 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 -3.8932 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4251 1.7522 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 -4.8512 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 1.4924 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 -2.4695 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2885 2.4903 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2461 -4.6256 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7431 1.4282 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 3.0262 3.2759 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 20 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 19 1 0 0 0 0
6 28 1 0 0 0 0
7 18 1 0 0 0 0
7 48 1 0 0 0 0
8 22 1 0 0 0 0
8 51 1 0 0 0 0
9 25 1 0 0 0 0
9 53 1 0 0 0 0
10 24 2 0 0 0 0
11 30 1 0 0 0 0
11 54 1 0 0 0 0
12 32 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 31 2 0 0 0 0
29 49 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
32 33 2 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1
4.3 InChlKey
CZOXIGOPZRIBJM-JUIPTLLLSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)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
