3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
1.0586 1.4399 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 -0.9320 -1.7331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 0.6333 -1.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 -0.0298 -4.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 2.7858 -3.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 -0.0403 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1911 -2.6068 -0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 -1.8823 -2.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5202 -3.9380 -1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2821 -3.6968 2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 0.6271 1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0996 -4.0295 2.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 3.3689 3.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 5.4019 0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4668 -1.6548 2.8171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9128 5.6395 2.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 0.5957 -3.4025 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1337 1.8339 -2.8448 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0942 -0.3928 -2.2849 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3185 2.4265 -1.6869 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3334 0.2993 -1.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0509 3.5770 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 0.0150 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1339 -1.8421 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4696 0.5677 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4091 -1.3301 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 -1.9643 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2803 -1.7924 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8769 -1.2828 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 1.8959 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9289 -3.2301 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6490 -2.9446 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 -0.5955 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8378 -1.8639 1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 3.0378 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0013 2.0123 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8904 -3.8090 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 -3.1275 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0209 -0.5489 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7272 -2.8979 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6155 3.2694 2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 4.2949 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4132 -1.7000 1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 4.4107 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 0.8901 -3.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 1.5745 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5203 -1.2177 -2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 2.8208 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 -0.3485 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 3.2337 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 4.3930 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 3.9733 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0712 -0.3437 -3.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 3.0470 -4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 -3.8811 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6412 0.3111 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1926 -1.3351 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 2.9486 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 1.1227 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2895 -4.7939 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 -4.7878 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5198 -4.5689 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2733 1.3139 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8604 -3.8158 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7696 2.4790 3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 5.1299 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8165 -0.7469 2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 6.3081 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 53 1 0 0 0 0
5 18 1 0 0 0 0
5 54 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 24 2 0 0 0 0
8 26 2 0 0 0 0
9 31 1 0 0 0 0
9 61 1 0 0 0 0
10 38 1 0 0 0 0
10 62 1 0 0 0 0
11 39 1 0 0 0 0
11 63 1 0 0 0 0
12 40 1 0 0 0 0
12 64 1 0 0 0 0
13 41 1 0 0 0 0
13 65 1 0 0 0 0
14 42 1 0 0 0 0
14 66 1 0 0 0 0
15 43 1 0 0 0 0
15 67 1 0 0 0 0
16 44 1 0 0 0 0
16 68 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
27 31 2 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 34 2 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 40 1 0 0 0 0
32 55 1 0 0 0 0
33 39 2 0 0 0 0
33 56 1 0 0 0 0
34 38 1 0 0 0 0
34 57 1 0 0 0 0
35 42 1 0 0 0 0
35 58 1 0 0 0 0
36 41 2 0 0 0 0
36 59 1 0 0 0 0
37 38 2 0 0 0 0
37 60 1 0 0 0 0
39 43 1 0 0 0 0
40 43 2 0 0 0 0
41 44 1 0 0 0 0
42 44 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8-,19-,23+,26+,28-/m0/s1
4.3 InChlKey
IXDHJNNHLVGCLC-MXXRNXGISA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)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
