3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
1.5039 -1.2902 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 0.0949 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 -4.5652 2.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1017 -3.5373 -0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3321 -2.8291 -2.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7993 -0.5729 -1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3287 -1.4424 -1.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9642 0.6965 -2.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.4563 0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 4.4024 -0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 5.5022 1.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5641 -0.8881 1.4483 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0338 -2.3594 1.3475 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1071 -0.0487 0.2439 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5681 -2.3985 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 -0.4380 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 -0.7823 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 -1.5472 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4897 -3.2480 2.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 1.4455 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 -1.2298 0.3062 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4318 -2.2173 -0.7473 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1210 0.2904 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9451 -2.1085 -0.9351 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4757 -1.8607 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3775 -0.6527 -1.1112 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7747 0.2293 -0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1680 2.2568 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 1.9975 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3974 -0.0394 -1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 -1.1107 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0962 1.7040 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0692 3.6202 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6296 3.3608 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7999 4.1722 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4274 -0.8222 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 3.7595 -1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9598 -0.4889 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 -2.7829 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4736 -0.2706 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 -3.4318 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9420 -2.0507 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -1.3249 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 0.2651 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -2.9003 3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6017 -3.2944 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 -1.5168 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9138 -2.0572 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4783 -2.5761 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 1.1261 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0713 -0.2945 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 -2.7053 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1560 -0.0556 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3775 1.7745 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 1.3838 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 -5.1130 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1750 1.8859 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 2.0563 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 3.7782 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 -3.6982 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8598 -2.4476 -2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0803 -0.8755 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3472 1.3994 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7055 3.3918 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4330 -1.0905 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3821 0.2656 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3529 -1.1830 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 5.7043 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 3.0117 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7749 3.3465 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0529 4.5285 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 19 1 0 0 0 0
3 56 1 0 0 0 0
4 22 1 0 0 0 0
4 60 1 0 0 0 0
5 24 1 0 0 0 0
5 61 1 0 0 0 0
6 26 1 0 0 0 0
6 62 1 0 0 0 0
7 31 1 0 0 0 0
7 36 1 0 0 0 0
8 30 1 0 0 0 0
8 63 1 0 0 0 0
9 32 1 0 0 0 0
9 64 1 0 0 0 0
10 33 1 0 0 0 0
10 37 1 0 0 0 0
11 35 1 0 0 0 0
11 68 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 25 2 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 28 2 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 30 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 31 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 32 1 0 0 0 0
27 53 1 0 0 0 0
28 33 1 0 0 0 0
28 54 1 0 0 0 0
29 34 2 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21-,22-,23-,24+,25-,26-/m1/s1
4.3 InChlKey
AHYOMNWKYGMYMB-PBJGOBETSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=C2[C@H]([C@@H]([C@H](CC2=C1)CO)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)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
