3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.8150 1.6510 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2603 -0.4826 1.5189 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 3.3264 -0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1506 1.9603 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 -2.5794 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1524 -3.0062 0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1512 0.9266 2.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7510 -1.6653 1.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5062 -0.3864 -1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7093 -0.7452 0.2342 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1795 1.2877 0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2669 -0.2399 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 -0.1002 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 1.9058 -0.9126 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5009 1.4301 -0.8498 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7567 -2.2375 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 1.1681 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 -3.9816 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3713 0.9843 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 0.5036 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 0.2670 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6257 -0.5949 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1174 0.9122 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8930 -0.8178 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3844 0.6894 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2720 -0.1756 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 1.6873 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7685 -0.6075 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 -0.6754 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6394 -0.3887 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 -0.4580 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 1.6567 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0519 1.8281 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6450 -0.8231 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 3.6987 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7353 1.5764 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8992 -4.1187 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3029 -4.3844 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6305 -4.5064 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4106 1.2304 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 0.2485 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3381 -1.1007 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 1.6097 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6692 1.1994 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5786 -1.7006 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5916 0.1396 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 24 1 0 0 0 0
8 45 1 0 0 0 0
9 26 1 0 0 0 0
9 46 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
17 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 3 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/t12-,13-,15-,17+/m1/s1
4.3 InChlKey
MZNIJRAPCCELQX-SMKXDYDZSA-N
4.4 Canonical SMILES
COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
4.5 lsomeric SMILES
COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)C=CC2=CC(=C(C=C2)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
