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
1.3724 0.7952 0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8744 -0.2028 -0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3912 2.0286 -1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 1.1229 2.6612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 -2.9799 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9654 -2.7799 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 2.6709 -0.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0074 -1.4503 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9475 1.3182 -0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5869 -0.8092 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6521 1.4234 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 -0.3014 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9544 -0.5363 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2725 1.1611 -1.0945 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5613 0.9350 1.4159 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8567 -2.2778 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 1.5389 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9054 0.7287 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 1.2403 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3770 0.5382 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 1.2632 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4072 -0.8509 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7904 0.5992 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6291 -1.5149 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8207 -0.7900 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9499 -2.8703 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 2.5045 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 -0.3904 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 -0.9190 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 -1.1627 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 -0.8041 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5581 1.3961 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4689 1.5507 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2281 -0.2957 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 2.9431 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 0.8192 3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8524 -3.9433 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 -0.2559 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 2.2456 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5492 2.3469 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 -1.4568 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 -2.5947 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7332 2.2624 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9816 -3.2292 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4395 -3.1763 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5164 -3.3348 -0.6443 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 37 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 26 1 0 0 0 0
9 23 1 0 0 0 0
9 43 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 14 1 0 0 0 0
11 15 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
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 32 1 0 0 0 0
15 33 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 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 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S)-1,3,5-trihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C17H20O9/c1-25-13-4-2-9(6-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15?,17?/m0/s1
4.3 InChlKey
HPBJJSKSRVQRQK-VEHXKUGBSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)OC2[C@H](CC(C[C@@H]2O)(C(=O)O)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
