3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-1.7789 -1.5319 -0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 0.4692 0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5497 -3.7365 2.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 -5.0289 -2.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5675 2.7892 -2.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 1.0481 2.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8651 3.2544 -0.8505 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 2.3889 -1.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 3.7076 0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 0.3518 -2.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 -0.5041 1.5655 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3563 -0.9642 0.5680 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4450 -1.7042 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1119 -2.5833 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 -2.4560 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 0.1660 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8820 -3.5633 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 -3.2684 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 0.9704 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4457 0.3983 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 -4.3832 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 -4.2327 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 0.9406 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 2.0097 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3071 1.4376 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0156 2.2432 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7388 1.3245 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 0.6502 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 2.3436 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6578 2.7041 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0562 1.0105 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9044 2.0375 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2034 1.7113 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7604 -0.0458 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9688 -1.7550 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0338 -2.3097 2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4750 -1.4135 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9747 -3.1490 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 0.8024 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 -0.2210 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9831 -5.1409 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 1.6087 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1968 -4.4553 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 -0.1575 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3681 2.8639 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3103 -4.7880 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 2.4818 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6071 3.2654 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1560 4.0505 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 -0.3270 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5401 1.8945 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9576 2.0999 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0934 0.6360 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 22 1 0 0 0 0
4 46 1 0 0 0 0
5 24 1 0 0 0 0
5 47 1 0 0 0 0
6 23 2 0 0 0 0
7 26 1 0 0 0 0
7 48 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 30 1 0 0 0 0
9 49 1 0 0 0 0
10 31 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 44 1 0 0 0 0
29 30 2 0 0 0 0
29 45 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
4.2 InChl
InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1
4.3 InChlKey
BXDRTHBTGNNTEW-NHCUHLMSSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1O)C(=O)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C=C4)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)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
