3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
1.2834 0.0977 -0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 2.1574 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 -0.2964 1.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3326 -1.9302 -0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3671 2.3538 1.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 1.8089 -0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -1.5635 -2.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 -4.3648 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8690 0.1089 0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2787 -1.1415 -0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7726 1.1031 0.8896 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3005 -0.7627 -1.2601 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8043 1.3372 -0.2698 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6105 -1.9898 -1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 2.5806 0.3440 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2079 2.4209 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 1.6438 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 3.2850 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 0.3326 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 0.5012 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8853 -0.9281 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 -0.5691 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 4.6241 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1843 -2.0253 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 -1.8467 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 -3.3639 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -3.5731 2.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 0.5790 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 -1.7483 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 0.7455 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8163 -0.2402 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3080 1.8715 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 -2.5226 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 -2.6845 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 3.3138 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3029 2.9592 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5933 1.5032 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 1.7185 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 1.8222 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9210 0.5084 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7769 -1.4039 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 2.9666 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 -1.0224 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 -0.9533 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6841 -0.4271 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 5.1283 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 5.2471 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 -2.6954 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 -3.2323 3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -3.0561 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -4.6420 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 40 1 0 0 0 0
4 10 1 0 0 0 0
4 41 1 0 0 0 0
5 11 1 0 0 0 0
5 42 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 14 1 0 0 0 0
7 44 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2S)-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone
4.2 InChl
InChI=1S/C19H24O8/c1-9(8-25-19-18(24)17(23)16(22)15(7-20)27-19)14-6-12-5-11(10(2)21)3-4-13(12)26-14/h3-5,14-20,22-24H,1,6-8H2,2H3/t14-,15+,16+,17-,18+,19+/m0/s1
4.3 InChlKey
TTWVIHLNMJFBMC-SWAOIJHYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C=C1)O[C@@H](C2)C(=C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
