3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
3.1481 0.3230 -1.6835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 -1.4349 0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 1.9541 2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1553 2.3033 0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6156 2.5823 -1.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9554 -2.8737 2.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 0.3244 -0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5956 -2.6502 -1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0368 -1.3497 0.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6680 0.3311 0.6445 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3838 1.7142 1.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0521 0.6861 2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 0.1272 -0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9965 2.1022 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 -1.2692 -0.3244 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2094 2.6568 0.2822 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3780 -1.4798 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 4.1718 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0903 -2.7630 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 1.6072 -2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6733 -2.5288 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1932 -3.2712 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5238 1.6609 -3.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5285 1.1063 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 0.9127 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5804 -0.1995 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0100 -0.5027 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6392 -1.4428 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7333 0.1496 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9917 -1.7308 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0858 -0.1383 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7151 -1.0786 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 -0.3472 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 2.5333 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 0.8456 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 0.2188 2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 0.8434 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 -2.0169 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 2.2553 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1155 -0.6686 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 -1.5176 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 4.6199 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 4.5031 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 4.5676 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5362 -3.2884 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7232 -4.1988 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 1.0281 -4.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4822 1.3371 -3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5457 2.6898 -3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 1.7064 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0169 -0.9511 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0787 -1.9530 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2809 0.8731 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6369 0.3739 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9425 -2.9975 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3714 -0.8048 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 24 2 0 0 0 0
8 30 1 0 0 0 0
8 55 1 0 0 0 0
9 32 1 0 0 0 0
9 56 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-1-[(1S,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C23H24O9/c1-12(30-21(28)9-7-14-6-8-17(25)18(26)10-14)22(29)15-11-16(15)23(31-13(2)24)19-4-3-5-20(27)32-19/h3,5-10,12,15-16,19,23,25-26H,4,11H2,1-2H3/b9-7+/t12-,15-,16-,19+,23-/m0/s1
4.3 InChlKey
AYUDDNXPNFAQHF-VBHVBIRISA-N
4.4 Canonical SMILES
C[C@@H](C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]2CC=CC(=O)O2)OC(=O)C)OC(=O)/C=C/C3=CC(=C(C=C3)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
