3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-4.1968 -0.7497 0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6206 1.5811 0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9139 1.9073 0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6873 3.4853 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8985 -3.6350 -0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 -3.3807 0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 0.2479 2.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7436 -0.2333 -1.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 -0.6838 -0.4036 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1242 -0.2356 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3746 0.3137 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9991 1.2096 0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2394 1.7648 -0.7992 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7693 2.1678 -0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6500 -2.0856 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 -3.0850 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 0.8229 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5404 0.8152 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5363 0.1225 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 0.0295 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3471 0.9840 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 -1.0113 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 0.8951 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0201 -1.0999 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4795 -0.1467 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 -0.3382 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6185 -0.9020 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4371 0.0388 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 0.2511 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3613 1.3144 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7445 2.4356 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2981 2.2016 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6846 -2.4464 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2627 -2.0769 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2286 0.1432 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7843 2.8243 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 3.7046 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 -4.2932 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 1.3638 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3589 -0.4318 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7392 1.8231 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 -1.7625 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9910 1.6465 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6670 -1.9141 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8925 0.5065 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 35 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 16 1 0 0 0 0
5 38 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 25 1 0 0 0 0
8 45 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 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 25 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexyl]acetic acid
4.2 InChl
InChI=1S/C17H20O8/c18-11-4-1-10(2-5-11)3-6-15(22)25-13-8-17(24,9-14(20)21)7-12(19)16(13)23/h1-6,12-13,16,18-19,23-24H,7-9H2,(H,20,21)/b6-3+/t12-,13-,16-,17+/m1/s1
4.3 InChlKey
GJZFYEMLDRKGMP-WNWKMIQMSA-N
4.4 Canonical SMILES
C1[C@H]([C@H]([C@@H](C[C@@]1(CC(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
-
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
