3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
2.2677 0.7767 0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 4.4656 2.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4245 1.2363 1.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2058 -0.5912 -1.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3921 -0.6095 -1.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2418 3.0448 -1.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4600 0.7175 -2.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0091 0.3879 -2.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7439 0.4858 -0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7915 -3.3780 2.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 -4.4475 -1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 -5.2673 1.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1602 0.8637 1.4549 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0795 2.4092 1.4460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5651 0.2631 0.2044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3952 2.8340 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8143 1.0230 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 0.3685 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1947 2.2332 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 3.0619 2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8431 -1.2251 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5816 0.5383 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 2.8905 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 0.3567 0.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1009 0.3814 -1.1489 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2398 -2.1737 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6997 -1.6342 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7282 1.2077 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1226 2.3802 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5970 0.0888 -1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3971 0.9411 -0.2768 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7957 0.8551 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9530 -2.9917 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4931 -3.5313 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 -3.9403 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -0.4152 -3.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4700 2.6849 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 -2.3453 3.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 -3.9455 -2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 0.5236 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5162 2.7914 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 0.3708 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4642 3.9268 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8554 2.5337 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 0.7434 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 -0.7259 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 2.7637 3.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8840 2.8192 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6683 3.8154 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7012 -0.6667 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8633 1.3485 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 -1.8020 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1517 -0.8568 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -0.9767 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4111 1.9825 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1865 4.8628 3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3269 1.5311 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 -0.1512 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5612 -1.4738 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 1.3331 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8556 1.3349 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8684 0.1204 -3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4357 0.1276 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0659 -1.4026 -3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2200 1.0617 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6884 1.6231 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4295 2.9101 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2722 3.2751 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 -5.7723 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0018 -2.8322 4.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0170 -1.6922 2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 -1.7863 3.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 -4.8104 -2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -3.4278 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4196 -3.3284 -2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 56 1 0 0 0 0
3 24 1 0 0 0 0
3 32 1 0 0 0 0
4 22 1 0 0 0 0
4 36 1 0 0 0 0
5 25 1 0 0 0 0
5 59 1 0 0 0 0
6 29 1 0 0 0 0
6 37 1 0 0 0 0
7 28 1 0 0 0 0
7 60 1 0 0 0 0
8 30 1 0 0 0 0
8 61 1 0 0 0 0
9 31 1 0 0 0 0
9 65 1 0 0 0 0
10 33 1 0 0 0 0
10 38 1 0 0 0 0
11 34 1 0 0 0 0
11 39 1 0 0 0 0
12 35 1 0 0 0 0
12 69 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 30 1 0 0 0 0
25 51 1 0 0 0 0
26 34 1 0 0 0 0
26 52 1 0 0 0 0
27 33 2 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16+,20+,22-,25+,27+/m0/s1
4.3 InChlKey
GWDZRGQRNHELQM-VEKSOEEBSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(CO4)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)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
