3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.6376 1.7105 -0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3222 -0.3926 0.7999 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9755 -0.6621 1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8754 0.7307 -2.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3605 3.6296 -0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 1.8001 -2.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 4.6354 1.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4051 -1.2469 2.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 -5.5244 1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 -3.4358 -2.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3945 -5.5220 -1.5025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8946 0.7302 1.4716 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8982 1.9527 0.5443 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3290 0.3957 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2611 0.4979 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5091 2.4011 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8734 1.1455 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 -0.0453 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7468 1.2114 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 3.3224 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 1.8923 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4260 0.0337 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0228 0.6581 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 2.3047 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4622 3.7348 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2972 -1.3034 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 3.2260 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8481 -2.4151 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 -2.4098 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5285 -3.4634 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0484 -4.5066 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 -3.4529 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 -4.5012 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4359 2.8685 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3116 0.9694 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 2.7953 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 -0.6144 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6685 1.1078 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 1.7019 -2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 3.7166 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 1.1665 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4247 -0.3911 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8882 -0.9733 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4326 1.1960 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 -1.6070 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 -3.4732 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4403 1.1760 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5051 4.8749 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4116 2.8949 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3919 1.8327 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3759 3.3124 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7243 -5.3600 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 -2.6359 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 -5.3490 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 18 1 0 0 0 0
3 43 1 0 0 0 0
4 23 1 0 0 0 0
4 44 1 0 0 0 0
5 27 1 0 0 0 0
5 34 1 0 0 0 0
6 24 1 0 0 0 0
6 47 1 0 0 0 0
7 25 1 0 0 0 0
7 48 1 0 0 0 0
8 26 2 0 0 0 0
9 31 1 0 0 0 0
9 52 1 0 0 0 0
10 32 1 0 0 0 0
10 53 1 0 0 0 0
11 33 1 0 0 0 0
11 54 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 45 1 0 0 0 0
30 31 2 0 0 0 0
30 46 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
34 49 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C23H20O11/c1-32-22-16(28)2-9(3-17(22)29)21-19(8-12-13(25)6-11(24)7-18(12)33-21)34-23(31)10-4-14(26)20(30)15(27)5-10/h2-7,19,21,24-30H,8H2,1H3/t19-,21-/m1/s1
4.3 InChlKey
NPUWDJQZPQKPAA-TZIWHRDSSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1O)C2C(CC3=C(C=C(C=C3O2)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)OC(=O)C4=CC(=C(C(=C4)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
