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
-0.8806 -1.8717 -0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 0.2547 0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0402 -3.3682 1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8138 1.9696 -1.9862 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 -4.3594 -2.9686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0989 -0.2262 1.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0723 1.6737 -0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 0.8838 2.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9923 3.3440 -2.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3001 2.7505 1.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5657 3.7548 -1.3174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5632 -0.9618 1.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5260 -1.5920 0.4848 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5810 -1.9326 1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 -2.5769 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 -0.7187 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 -2.5188 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2925 -3.2668 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8080 -3.1060 -1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7253 0.2354 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8771 -0.8713 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -3.8647 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0279 -3.7806 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 1.0391 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9959 -0.0677 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 0.9000 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9793 0.8875 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8426 1.6556 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 1.8450 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 2.1459 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3698 2.8564 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0390 2.5557 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 3.2706 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 3.0615 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 -0.7308 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -2.5564 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2061 -2.7359 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4180 -1.4593 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 -3.0400 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 0.3724 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 -1.6146 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 -4.3968 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8463 -3.8774 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 -4.2038 -3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 1.4470 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 2.0047 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9290 -0.9312 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8978 2.2452 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9496 3.7075 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4171 3.9076 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 3.2254 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 3.1057 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3770 2.3313 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4065 3.7961 -0.8295 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 24 1 0 0 0 0
4 33 1 0 0 0 0
5 23 1 0 0 0 0
5 44 1 0 0 0 0
6 25 1 0 0 0 0
6 47 1 0 0 0 0
7 27 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 34 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 1 0 0 0 0
16 21 2 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 24 2 0 0 0 0
20 40 1 0 0 0 0
21 25 1 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 34 1 0 0 0 0
32 34 2 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C23H20O11/c1-32-18-5-9(2-16(28)21(18)30)22-19(8-12-13(25)6-11(24)7-17(12)33-22)34-23(31)10-3-14(26)20(29)15(27)4-10/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1
4.3 InChlKey
GSZHJJBYEUDSFV-DENIHFKCSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)C2C(CC3=C(C=C(C=C3O2)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)OC(=O)C4=CC(=C(C(=C4)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
