3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
3.8465 -0.3650 0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8772 -2.3333 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7578 0.3901 -0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 1.7630 -0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5891 2.0146 -1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 -2.8374 1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4790 1.2359 1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9459 -2.7466 -1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 -1.1801 0.3724 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4209 -0.0547 -0.6163 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6266 -1.5319 0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4556 1.1169 -0.4361 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0046 0.6386 -0.3815 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2774 -2.5706 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8374 1.5318 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1396 1.0373 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 1.7907 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 0.8016 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 1.5549 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 1.0602 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3364 0.8144 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0459 0.0043 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 -0.2597 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3109 0.6236 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0408 -1.3924 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6794 0.3742 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4095 -1.6419 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2287 -0.7585 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8689 0.9200 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4239 -0.8780 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3998 -0.4247 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 -1.9338 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 1.6855 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7136 0.2370 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 -2.1902 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8233 -3.5056 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6015 -2.6176 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8045 0.7417 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3708 1.5287 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 -3.4964 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 0.8513 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7024 2.1748 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7362 0.4415 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 1.7612 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8239 1.3180 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5555 -0.5448 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9254 1.5272 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4063 -2.0853 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2839 -1.0071 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2373 -3.2445 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3303 0.9275 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0434 -0.0213 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3530 1.7106 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 39 1 0 0 0 0
6 14 1 0 0 0 0
6 40 1 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 27 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
28 49 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H24O8/c1-27-16-9-13(8-14(23)10-16)3-2-12-4-6-15(7-5-12)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
IIISUZGWBIPYEJ-DXKBKAGUSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)C=CC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1)O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
