3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-2.9739 -0.6285 0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4755 1.6466 0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0015 0.1365 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9797 -2.4529 -0.5929 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0477 2.2493 -0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8509 -3.1127 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 1.4258 -2.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 1.6212 -0.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6870 -0.0748 -0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2250 -1.4654 0.1047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7507 1.0108 0.1996 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7368 -1.6616 -0.1944 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2870 0.6665 -0.0761 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2250 -2.9969 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 1.5090 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 1.5364 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3180 1.3408 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 1.2277 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 1.3958 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 1.1999 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0828 1.0791 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 0.2476 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1163 -0.3920 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 -1.6680 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3298 0.2926 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2258 -2.2594 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4914 -0.2987 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4394 -1.5746 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7757 -0.0167 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4207 -1.6002 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9122 1.1663 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5448 -1.6303 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1010 0.6974 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7613 -3.8393 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3181 -3.0455 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9528 0.1076 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8022 -2.3506 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9102 2.1328 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 -3.9664 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 1.6857 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 1.3214 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 1.0866 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2118 -0.5457 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1098 0.9045 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 1.5481 -2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1243 -2.2105 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3827 1.2878 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1853 -3.2526 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4363 0.2345 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3437 -2.0347 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 10 1 0 0 0 0
4 37 1 0 0 0 0
5 11 1 0 0 0 0
5 38 1 0 0 0 0
6 14 1 0 0 0 0
6 39 1 0 0 0 0
7 19 1 0 0 0 0
7 45 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
22 44 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 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
4.2 InChl
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-12-6-7-13(15(23)9-12)14(22)8-11-4-2-1-3-5-11/h1-7,9,16-21,23-26H,8,10H2/t16-,17-,18+,19-,20-/m0/s1
4.3 InChlKey
JSHQXLPAMKLQOA-KNJMJIDISA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=O)C2=C(C=C(C=C2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O
4.5 lsomeric SMILES
-
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
