3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
1.8389 -0.4834 -0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 -1.9102 0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 0.2399 1.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 -3.2205 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 0.3233 0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 -5.0407 -0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2764 0.6502 -0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2912 2.9769 -1.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 3.8199 0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5207 -3.5490 0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0139 -1.3651 -0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2810 -2.8076 -0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2277 -3.7586 0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0963 -0.2710 -0.1651 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9505 0.6665 -1.0166 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4459 -0.9763 -0.2701 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1832 -3.2306 -0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3940 2.0909 -0.9864 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1894 2.5683 0.4519 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3638 1.5392 1.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2480 -4.1015 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2569 1.8999 2.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9089 0.8448 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 1.1763 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4709 1.0397 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9035 1.7083 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7557 1.5718 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4719 1.9060 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8113 2.4613 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2747 3.2312 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 -1.2677 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 -2.8837 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3882 -3.8849 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6437 -1.2120 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 0.3100 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 -0.9458 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3923 -3.1975 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4403 2.1383 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1605 2.7339 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 1.5076 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -5.1268 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -4.1257 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6734 1.1422 3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 1.9240 3.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 2.8723 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 -3.1619 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2214 -4.9416 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8058 1.2763 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4039 2.6500 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0545 4.4321 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5264 -2.6361 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 1.0238 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 0.7998 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4468 1.9644 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 1.7037 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4872 2.2496 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2945 3.6010 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 3.5170 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 12 1 0 0 0 0
4 46 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 13 1 0 0 0 0
6 47 1 0 0 0 0
7 15 1 0 0 0 0
7 48 1 0 0 0 0
8 18 1 0 0 0 0
8 49 1 0 0 0 0
9 19 1 0 0 0 0
9 50 1 0 0 0 0
10 21 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1
4.3 InChlKey
DIBOBJSTTKLQQV-QLDOSHOCSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=C)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C=C)CO)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
