3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-2.6557 0.4750 -0.5321 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 -2.2256 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 -3.2415 -1.5383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 0.3284 -3.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9312 2.1391 -2.4264 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0079 2.5646 0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6153 3.5577 -0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1403 -4.3810 1.5664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 -2.2334 1.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 -2.4548 0.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 0.9671 4.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2946 0.5075 -1.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7170 -0.4451 -0.8165 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6524 0.1545 -1.8731 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1902 1.5026 -1.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0588 2.4269 -0.9390 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1175 1.7041 0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0789 -1.7494 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5936 -3.4486 -0.6175 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0912 -4.1958 0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0854 -3.4772 1.2891 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1629 -3.2281 0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5769 -2.5108 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 2.0938 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 1.9400 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 1.7665 2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 1.4590 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 1.2854 3.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 1.1317 2.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 1.2965 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 1.2039 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 1.0212 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4460 1.3405 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6363 0.5286 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7601 1.1672 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9504 0.3553 -2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0124 0.6745 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2607 -0.6307 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4855 -0.5246 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8845 1.3438 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5093 2.8161 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6451 1.5041 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4784 -1.5835 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8586 -2.4886 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 -4.0934 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 -5.1897 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4901 -4.0555 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5711 -4.1965 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2605 -1.4892 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3419 -2.4097 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 0.8246 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6365 1.5278 -2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1078 3.2370 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7741 -4.8701 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 -2.4289 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 -2.3209 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 2.2255 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4134 1.8978 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 0.7536 3.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3399 1.2186 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 0.6505 5.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2641 1.2250 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2984 1.7466 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8212 0.2726 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5837 1.4223 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 -0.0295 -3.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2832 0.1594 -2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 51 1 0 0 0 0
5 15 1 0 0 0 0
5 52 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 16 1 0 0 0 0
7 53 1 0 0 0 0
8 20 1 0 0 0 0
8 54 1 0 0 0 0
9 21 1 0 0 0 0
9 55 1 0 0 0 0
10 22 1 0 0 0 0
10 56 1 0 0 0 0
11 28 1 0 0 0 0
11 61 1 0 0 0 0
12 37 1 0 0 0 0
12 67 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
29 59 1 0 0 0 0
30 31 2 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
35 65 1 0 0 0 0
36 37 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C25H30O12/c26-14-5-3-12(4-6-14)1-2-13-7-15(27)9-16(8-13)36-25-23(33)21(31)20(30)18(37-25)11-35-24-22(32)19(29)17(28)10-34-24/h1-9,17-33H,10-11H2/b2-1+/t17-,18-,19-,20+,21+,22-,23-,24-,25-/m1/s1
4.3 InChlKey
LMKSVQINZMFLEW-MVTIFEKVSA-N
4.4 Canonical SMILES
C1[C@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3)O)/C=C/C4=CC=C(C=C4)O)O)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
