3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
2.6737 -2.6568 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 1.7334 -0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 -1.2257 1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0190 1.4417 1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4331 -1.1131 0.7162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9087 5.0784 0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8703 -2.6545 -1.6636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3004 4.5635 -2.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 0.4147 1.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 4.1222 2.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0208 -4.3953 -1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 0.9057 -3.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 0.2561 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0702 -3.1744 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 -3.7215 0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4483 1.4225 -1.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1431 -1.1904 0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7535 4.3625 0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0050 -2.5710 -0.5343 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1182 3.6205 -1.2165 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0655 -0.9626 1.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3103 3.3902 1.1627 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5628 -2.8197 -0.9825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0146 2.6342 -1.6060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6786 -1.3272 0.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2737 2.3972 0.6369 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3744 -4.2351 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 1.7983 -2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -0.8809 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 0.4652 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4675 -1.8709 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 0.8271 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7772 -1.5043 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1464 -0.1605 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 -2.5249 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3721 -0.7028 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1412 -2.0253 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7048 -0.1463 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2965 -0.3977 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3714 0.6318 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5545 0.1293 -1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6295 1.1589 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2211 0.9077 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1169 -0.4018 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 5.1170 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3221 -3.3421 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 3.0934 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2917 -1.5351 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 2.8710 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -2.1156 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 3.1611 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 -0.6394 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3448 2.9311 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5914 -4.9781 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 -4.4229 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 1.1980 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5931 2.4250 -3.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4809 -1.7919 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6098 4.4326 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5886 -1.9830 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 5.0266 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 0.9374 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 4.6012 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 1.8704 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 -5.3033 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6237 0.3764 -3.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 -3.7641 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 -2.7575 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7906 -0.9975 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9251 0.8355 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0098 -0.0688 -2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1385 1.7634 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7611 1.9339 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 17 1 0 0 0 0
5 58 1 0 0 0 0
6 18 1 0 0 0 0
6 59 1 0 0 0 0
7 19 1 0 0 0 0
7 60 1 0 0 0 0
8 20 1 0 0 0 0
8 61 1 0 0 0 0
9 21 1 0 0 0 0
9 62 1 0 0 0 0
10 22 1 0 0 0 0
10 63 1 0 0 0 0
11 27 1 0 0 0 0
11 65 1 0 0 0 0
12 28 1 0 0 0 0
12 66 1 0 0 0 0
13 34 1 0 0 0 0
13 36 1 0 0 0 0
14 31 1 0 0 0 0
14 67 1 0 0 0 0
15 35 2 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 68 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 69 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 43 2 0 0 0 0
41 71 1 0 0 0 0
42 43 1 0 0 0 0
42 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-6,15-16,18-19,21-24,26-30,32-38H,7-8H2/t15-,16-,18-,19-,21+,22+,23-,24-,26-,27+/m1/s1
4.3 InChlKey
MDDBSSGOTHSUNV-XPMDYLBGSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
