3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
0.0678 2.2892 -0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 -2.6048 1.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 3.4279 1.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 -2.7171 -2.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 4.3994 2.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 5.1041 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5219 -3.9522 -1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -5.4089 0.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 -0.0406 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8240 2.0128 -0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0186 2.5754 -0.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2743 -2.2001 -0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 -3.6914 3.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1179 0.3183 -1.8306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5013 1.9509 -2.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 2.5478 -0.1167 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4741 -2.4854 -0.2102 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0359 2.9996 1.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4035 -2.6553 -1.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0670 4.1802 1.4404 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2225 3.9095 0.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3784 -3.9556 -1.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9106 3.4416 -0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8603 -4.1011 0.3419 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2943 -3.8809 1.3213 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0268 1.2791 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 -1.1331 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4002 0.0345 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 3.0585 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 1.3560 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 -1.0560 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 -3.9112 2.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1642 0.1885 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6097 0.2691 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5300 0.2964 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 1.5462 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5607 0.4571 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7519 -0.1570 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 0.0489 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2944 -1.1793 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4546 -0.9734 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6457 -1.5876 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 3.3357 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 -3.2846 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 2.1757 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 -1.8350 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 5.1058 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 3.1621 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2216 -4.8234 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 4.2370 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -3.3855 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 -4.6540 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8486 3.9191 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 2.6959 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 -3.1119 2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 -4.8753 3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6357 4.1317 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6686 -3.4404 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 3.5896 3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 5.7746 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 -3.1966 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 -6.0505 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3080 0.8007 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9728 2.4792 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 -1.9971 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6083 -3.7098 4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1030 1.2271 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2007 -0.5656 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9468 0.2473 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 0.1463 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 0.4987 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2217 -1.6578 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9489 -1.2926 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0677 -2.3840 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 57 1 0 0 0 0
4 19 1 0 0 0 0
4 58 1 0 0 0 0
5 20 1 0 0 0 0
5 59 1 0 0 0 0
6 21 1 0 0 0 0
6 60 1 0 0 0 0
7 22 1 0 0 0 0
7 61 1 0 0 0 0
8 24 1 0 0 0 0
8 62 1 0 0 0 0
9 28 1 0 0 0 0
9 63 1 0 0 0 0
10 29 1 0 0 0 0
10 36 1 0 0 0 0
11 30 1 0 0 0 0
11 64 1 0 0 0 0
12 31 1 0 0 0 0
12 65 1 0 0 0 0
13 32 1 0 0 0 0
13 66 1 0 0 0 0
14 34 2 0 0 0 0
15 36 2 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 29 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 32 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 33 1 0 0 0 0
31 33 2 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
4.2 InChl
InChI=1S/C27H32O15/c1-9(29)13-18(32)14(25-23(37)21(35)16(30)11(7-28)41-25)20(34)15(19(13)33)26-24(38)22(36)17(31)12(42-26)8-40-27(39)10-5-3-2-4-6-10/h2-6,11-12,16-17,21-26,28,30-38H,7-8H2,1H3/t11-,12-,16-,17-,21+,22+,23-,24-,25+,26+/m1/s1
4.3 InChlKey
VWYCAEWJBNVKRV-JYRNALSRSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C(=C(C(=C1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
