3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
2.7082 -2.6144 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 1.8260 1.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7064 -2.4396 1.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 0.5928 -2.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1435 3.1022 0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 -0.5101 -1.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -2.5631 1.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4806 -2.6199 -0.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 0.3221 -0.0617 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6977 -0.3734 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7547 1.0176 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 -0.6742 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4858 -1.7748 0.9141 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6805 -1.9965 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8889 0.2321 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.1169 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 -0.2054 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4432 2.7806 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0668 1.5949 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7860 2.3294 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2355 1.0082 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8728 -0.1844 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0141 0.9799 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2892 -1.4054 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 -0.2411 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0677 -1.4337 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2003 1.1333 -3.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6447 1.0635 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 1.4943 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 0.2980 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -1.6801 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0613 -2.7336 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7975 -0.2877 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 3.7527 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4996 2.8767 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 1.5470 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 2.0271 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 2.2909 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 2.2334 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5471 3.0948 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 -3.0098 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 -0.1620 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 1.9024 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0357 -0.2487 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 0.3260 -3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 1.7541 -2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 1.7581 -4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3919 -2.3498 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0079 -2.4450 -1.5928 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 16 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 26 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 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
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S,5E,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
4.2 InChl
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1
4.3 InChlKey
BIWKXNFEOZXNLX-BBHIFXBUSA-N
4.4 Canonical SMILES
CC=C1C(C(=COC1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O
4.5 lsomeric SMILES
C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)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
