3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
1.9573 -0.7010 -0.8919 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 0.5395 0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 -0.0618 0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 2.1736 -1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7004 -2.9419 -0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0338 2.9334 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4874 -2.2125 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9527 1.6993 -0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2244 0.5546 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3460 -2.7545 0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7892 2.5865 2.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5397 -1.2338 0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 0.0554 -0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6160 1.2745 -1.2202 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3612 -0.8292 -0.2405 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0597 -0.7755 0.0115 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1617 -1.5985 -0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6754 1.9819 -0.8095 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4343 -1.5910 0.1870 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8302 -0.1648 0.5710 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6372 0.5481 1.2172 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8286 0.9900 -0.6570 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1555 -1.9895 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9425 2.0038 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0910 0.9713 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 0.3184 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6286 0.8894 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8632 -0.4239 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7893 0.1470 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4067 -0.5096 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1189 -1.8793 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 0.4193 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 0.9923 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 -1.2483 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7218 -1.2750 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 -1.2285 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 2.5401 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2811 -2.1874 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 -0.1801 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 0.0323 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0843 0.5762 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 -2.6468 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0540 -1.6343 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 2.5868 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7701 2.0834 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 1.7004 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 -2.9129 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 3.3541 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 -3.1062 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4334 0.7128 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 -2.1623 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 2.4987 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3035 0.3891 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1506 1.3986 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2933 -0.9052 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2078 0.0836 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -2.6322 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4528 -1.1537 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0103 -2.4095 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 17 1 0 0 0 0
5 47 1 0 0 0 0
6 18 1 0 0 0 0
6 48 1 0 0 0 0
7 19 1 0 0 0 0
7 49 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 20 1 0 0 0 0
9 50 1 0 0 0 0
10 23 1 0 0 0 0
10 51 1 0 0 0 0
11 24 1 0 0 0 0
11 52 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 23 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C19H28O12/c1-27-8-2-4-9(5-3-8)28-18-16(26)14(24)17(11(7-21)30-18)31-19-15(25)13(23)12(22)10(6-20)29-19/h2-5,10-26H,6-7H2,1H3/t10-,11-,12+,13+,14-,15-,16-,17-,18-,19+/m1/s1
4.3 InChlKey
PJFQMORRZLJWQE-BAGUKLQFSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)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
