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
2.6684 -0.3039 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2664 -2.6997 -0.7475 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7727 -0.4450 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6722 2.0155 0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3794 2.0787 -0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 -2.4433 -0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 -1.4469 1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 2.6878 -0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7476 -0.2405 1.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3149 -0.3114 -1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6988 -1.6046 -0.0335 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4841 -0.3321 -0.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2288 -1.4492 -0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7730 0.9074 0.1912 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2930 0.9119 -0.1914 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4008 -2.6614 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3319 2.1829 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 -1.8237 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 2.3915 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4487 2.1427 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 2.5617 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9181 2.3127 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0962 -1.6859 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 2.5221 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0632 -1.0933 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4447 -0.8881 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4492 -0.6593 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7118 -0.9276 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7569 -0.4644 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0195 -0.7332 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0421 -0.5015 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7878 -1.8291 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6567 -0.2362 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 -1.3229 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8914 0.9669 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1953 1.0366 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.8545 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 -3.5629 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1852 -2.5126 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1920 -1.2475 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2862 2.0440 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 2.4430 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 1.9776 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 2.7276 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6012 2.2782 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 -2.0890 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 -0.7319 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1962 2.6150 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2362 -0.6296 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 -1.0815 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2273 -0.7589 -2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5851 -0.1283 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3219 -0.3711 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 41 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 18 2 0 0 0 0
8 24 1 0 0 0 0
8 48 1 0 0 0 0
9 29 1 0 0 0 0
9 52 1 0 0 0 0
10 31 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C21H22O10/c22-12-3-5-13(6-4-12)30-21-20(28)19(27)18(26)16(31-21)10-29-17(25)8-2-11-1-7-14(23)15(24)9-11/h1-9,16,18-24,26-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
OONDLKCAZJZRCW-CTPWMPFQSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1O)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)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
