3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-1.6774 0.4160 -0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6190 -1.3539 0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 -0.6610 1.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9696 1.9846 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2122 -1.9383 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 2.7646 -1.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8479 -2.1246 -1.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0157 1.3203 0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3536 0.2098 -0.9909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0997 -0.0149 1.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0575 0.9058 -0.1777 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9828 -1.0564 0.9801 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6436 1.4703 -0.3748 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6384 -0.3620 0.7651 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5339 2.2663 -1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 -0.9061 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 -1.2942 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 -0.0558 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 -0.8316 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5379 0.4065 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2707 0.0186 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6305 0.5009 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 -3.5258 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3396 1.8610 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0047 0.5820 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 0.3584 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 -1.6821 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 2.1373 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 0.2982 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 3.1100 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7235 1.6254 -2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3644 -1.2464 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6863 2.4843 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 -1.4527 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 3.2631 -2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6865 0.2428 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 -1.1414 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 1.0631 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -3.7794 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5798 -3.8454 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 -4.0528 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4958 2.4881 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4501 2.4784 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0774 1.0532 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
4.2 InChl
InChI=1S/C15H20O9/c1-21-9-5-7(14(20)22-2)3-4-8(9)23-15-13(19)12(18)11(17)10(6-16)24-15/h3-5,10-13,15-19H,6H2,1-2H3
4.3 InChlKey
INSAQPSCUXYJAY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(=O)OC)OC2C(C(C(C(O2)CO)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
