3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
2.3516 -0.6110 -0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6207 1.3004 -0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6251 -2.6189 1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 -4.0921 0.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 -0.2574 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0845 -1.7845 -0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6512 4.0652 -0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4026 2.5682 -0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 2.9888 1.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 -1.8170 -1.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2704 -1.5068 -0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 -2.1835 0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3166 -2.6752 0.7679 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7548 -0.6585 0.2875 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2529 -2.0346 -0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5965 -0.1248 -0.5552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8424 -2.4192 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 1.8838 -1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4810 3.3016 -1.1914 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5821 3.3136 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 2.4890 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6511 1.6818 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 1.4548 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8855 0.6780 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 -0.2141 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0635 0.8346 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9777 -0.9497 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1558 -0.7931 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1987 0.0992 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -1.9187 -2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0494 -2.6468 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 -2.4444 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 -0.2074 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 -2.3428 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7265 -0.4306 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6412 -2.0716 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 -3.5008 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 -2.2091 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4213 -4.3067 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0098 -0.6479 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 1.9111 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 1.2879 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 3.7641 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -2.0212 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3150 4.3490 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 2.8924 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1189 3.6187 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6062 1.3249 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6852 1.8639 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 -0.3376 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1155 1.5264 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1099 0.2310 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9872 -1.2687 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4030 -0.9709 -2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -2.3181 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8269 -2.6432 -3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 14 1 0 0 0 0
5 40 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 19 1 0 0 0 0
7 47 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 21 2 0 0 0 0
10 27 1 0 0 0 0
10 30 1 0 0 0 0
11 28 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 29 2 0 0 0 0
26 51 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 52 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C19H26O11/c1-27-13-6-10(2-4-12(13)22)3-5-15(23)28-8-11(21)9-29-19-18(26)17(25)16(24)14(7-20)30-19/h2-6,11,14,16-22,24-26H,7-9H2,1H3/b5-3+/t11-,14-,16-,17+,18-,19-/m1/s1
4.3 InChlKey
ZGENOXMVMATRDW-FSTLHUPISA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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
