3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
3.0865 1.4693 -0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7516 -1.1191 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0656 -2.8318 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2331 -4.8809 -0.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5348 -2.9408 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2299 1.2159 2.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6330 3.4188 0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 4.4525 -1.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9111 1.6025 2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5833 0.8875 2.8213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6647 -0.5199 -0.4626 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1488 0.8276 -1.0161 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8609 -1.4510 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0117 -0.7345 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 0.6634 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 1.7981 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0679 -1.4680 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 -3.7164 -1.5138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6890 -2.8372 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1398 1.3165 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 -2.3419 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 -2.9546 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1998 2.1691 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 2.3145 -2.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1462 -0.8143 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1801 0.5775 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3352 -1.7053 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 3.0615 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 3.2065 -2.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 3.5802 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2001 -1.0106 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6501 -0.0169 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5314 -1.3770 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4505 0.6259 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3318 -0.7344 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7913 0.2672 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -0.3780 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 0.6676 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6121 -2.3013 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 -1.8548 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 -4.0460 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1071 -1.9892 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0796 -3.4216 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1636 2.4035 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0041 -2.6946 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3761 -3.6446 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 1.7766 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 2.0327 -3.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9640 -1.3835 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 -0.9795 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9491 -1.9780 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 3.6028 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 -3.1620 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 -5.4270 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6049 0.2626 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9609 -2.1570 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0893 2.1763 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3206 2.9536 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3754 -1.0189 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 4.7045 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 2.1803 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0317 1.2813 3.5163 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 21 1 0 0 0 0
3 17 1 0 0 0 0
3 53 1 0 0 0 0
4 18 1 0 0 0 0
4 54 1 0 0 0 0
5 21 2 0 0 0 0
6 26 1 0 0 0 0
6 57 1 0 0 0 0
7 28 1 0 0 0 0
7 58 1 0 0 0 0
8 30 1 0 0 0 0
8 60 1 0 0 0 0
9 34 1 0 0 0 0
9 61 1 0 0 0 0
10 36 1 0 0 0 0
10 62 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 20 2 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 26 1 0 0 0 0
20 44 1 0 0 0 0
22 27 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 28 1 0 0 0 0
23 47 1 0 0 0 0
24 29 2 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
27 31 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate
4.2 InChl
InChI=1S/C26H26O10/c27-15(4-1-13-2-5-18(29)21(32)7-13)11-25(34)35-24-12-17-20(31)9-16(28)10-23(17)36-26(24)14-3-6-19(30)22(33)8-14/h2-3,5-10,15,24,26-33H,1,4,11-12H2/t15-,24-,26+/m0/s1
4.3 InChlKey
FKDRTLFRRHQTGU-TYFWRAIDSA-N
4.4 Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)CC(CCC4=CC(=C(C=C4)O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C[C@H](CCC4=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
