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
0.3514 1.6871 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2589 1.6368 0.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3835 2.4240 -0.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0122 5.2225 0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 5.1158 1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2140 0.3429 1.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 2.5434 0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5051 0.1167 0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6875 -1.6609 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 0.1910 -3.4506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 -2.6731 -0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1153 -0.5132 2.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 -2.1652 2.9984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 -5.7574 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7627 -0.8690 -0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5787 -0.3818 -2.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 2.8274 0.4196 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4790 4.1028 0.9353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9971 4.0201 0.7743 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5420 2.7059 1.3340 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1547 0.1464 0.2894 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6659 1.5914 0.3773 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0870 -0.3696 -1.1489 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7992 0.5897 -2.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7408 1.5088 0.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6956 2.8370 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2733 2.0170 -1.9066 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0567 3.0231 -2.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5431 -0.7881 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 -1.5496 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3040 -1.1660 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3938 -2.3666 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 -1.2442 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1349 -3.0598 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 -2.8073 1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5091 -4.2008 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4066 -1.1990 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0731 -0.9999 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 -3.9486 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 -4.6442 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5559 -0.9099 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2224 -0.7104 -2.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4639 -0.6655 -2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 2.7073 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 4.2667 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 4.1487 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 2.7263 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 -0.5106 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 1.9690 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 -0.4914 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8820 0.5422 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8985 1.3863 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 2.8859 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 3.6998 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2216 2.0835 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1152 3.0272 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9796 2.8062 -3.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6816 4.0374 -2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 5.0797 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 5.0200 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9196 2.5072 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5006 0.3913 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1983 -2.2372 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5966 0.2243 -3.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 -4.7441 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 -1.3958 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1128 -1.0275 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 -4.2923 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1361 -0.5210 -3.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 -1.3804 3.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1061 -5.9190 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6339 -1.0616 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3229 -0.2416 -3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 59 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 61 1 0 0 0 0
8 21 1 0 0 0 0
8 62 1 0 0 0 0
9 23 1 0 0 0 0
9 63 1 0 0 0 0
10 24 1 0 0 0 0
10 64 1 0 0 0 0
11 30 1 0 0 0 0
11 34 1 0 0 0 0
12 31 2 0 0 0 0
13 35 1 0 0 0 0
13 70 1 0 0 0 0
14 40 1 0 0 0 0
14 71 1 0 0 0 0
15 41 1 0 0 0 0
15 72 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 27 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
26 54 1 0 0 0 0
27 28 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
28 58 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 36 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
36 65 1 0 0 0 0
37 41 1 0 0 0 0
37 66 1 0 0 0 0
38 42 2 0 0 0 0
38 67 1 0 0 0 0
39 40 2 0 0 0 0
39 68 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m1/s1
4.3 InChlKey
IKGXIBQEEMLURG-GGFYDIPBSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)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
