3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
4.9953 -2.2703 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6742 0.1111 -0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 -2.1217 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0835 -0.9609 0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3721 1.6250 1.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 3.5298 -0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0608 -1.6859 -1.6842 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9801 0.7065 -1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2353 1.1235 1.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8478 -1.0977 0.2787 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2507 0.1493 -0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4118 -1.0971 0.8229 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8304 1.5112 0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3492 -1.4023 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3280 2.6925 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 -1.1675 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1886 -0.6496 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6478 -0.2490 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 -0.7358 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7265 0.0031 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7761 -0.0399 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9336 0.4641 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0619 0.6733 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 0.4214 1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7661 0.4671 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5515 -1.2211 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8423 0.0543 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1921 -0.1625 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7424 1.6030 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 -2.4781 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 -0.8590 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 -3.0390 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9201 0.7845 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4116 -2.1058 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 2.7668 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3321 1.4795 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 -0.1959 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -1.1798 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 -0.1744 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9704 -0.2416 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0712 0.5762 2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1385 1.2090 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7007 0.7112 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5603 -0.5898 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9958 1.1290 -2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 32 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 36 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C16H20O9/c1-24-13-6-9(2-4-10(13)18)3-5-14(21)25-8-12(20)16(23)15(22)11(19)7-17/h2-7,11-12,15-16,18-20,22-23H,8H2,1H3/b5-3+/t11-,12+,15+,16+/m0/s1
4.3 InChlKey
SQBITMSCIPALTP-LFJMMHPDSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCC(C(C(C(C=O)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)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
