3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-0.9080 2.2390 -0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 1.9394 -0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 1.6255 -0.8989 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 -0.8244 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0925 1.6526 -0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0748 5.1576 0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 5.8161 1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6129 4.6940 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0721 0.8201 -2.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4414 -0.6966 -0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3222 -0.7726 -2.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 -2.7471 1.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1249 -0.9984 -3.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9219 -0.5513 -0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9983 -3.2022 0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 2.4456 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -2.1625 2.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 -1.8716 3.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 3.1276 -0.0315 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0082 4.2333 1.0040 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3197 4.9727 0.7393 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4790 3.9937 0.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1163 2.8842 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9782 -0.1232 -1.3543 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4280 0.1961 -0.9823 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1857 -1.0782 -0.6093 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4534 2.2999 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 0.8269 -0.6826 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3691 0.1423 -2.0030 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6922 -0.6167 -1.8996 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7827 0.2547 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4030 -1.9099 0.4071 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1704 1.1438 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2839 0.9080 0.0150 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9475 -2.0895 -0.0242 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3131 1.8739 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9250 -3.0032 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9696 -2.4632 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 -3.8066 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -2.7372 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8105 -3.5377 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 -4.0722 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2513 -3.7733 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1036 -3.2139 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -2.3671 2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7458 -4.6290 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 3.5607 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 3.8103 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 5.6380 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 3.5660 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 3.3044 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 -0.7381 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4739 0.8983 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4194 -1.6693 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 1.5660 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2654 2.9546 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 0.0812 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 0.8762 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 -1.5485 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0982 1.0207 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4542 -1.4495 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5836 1.7173 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 0.8561 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0615 0.1509 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9068 -2.7132 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5198 2.6894 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2487 1.3633 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1025 5.5284 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 5.2515 2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 5.0812 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0358 0.2065 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2674 -0.1865 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 -1.4287 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2287 -0.1912 -3.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 -1.2271 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9630 -3.6285 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4500 3.0594 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2712 -1.8350 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 -4.2531 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1005 -4.7063 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -3.3647 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8382 -4.7151 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 -5.6440 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 -4.2009 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
2 33 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 24 1 0 0 0 0
4 35 1 0 0 0 0
5 28 1 0 0 0 0
5 34 1 0 0 0 0
6 20 1 0 0 0 0
6 68 1 0 0 0 0
7 21 1 0 0 0 0
7 69 1 0 0 0 0
8 22 1 0 0 0 0
8 70 1 0 0 0 0
9 25 1 0 0 0 0
9 71 1 0 0 0 0
10 26 1 0 0 0 0
10 72 1 0 0 0 0
11 29 1 0 0 0 0
11 73 1 0 0 0 0
12 35 1 0 0 0 0
12 37 1 0 0 0 0
13 30 1 0 0 0 0
13 74 1 0 0 0 0
14 31 1 0 0 0 0
14 75 1 0 0 0 0
15 32 1 0 0 0 0
15 76 1 0 0 0 0
16 36 1 0 0 0 0
16 77 1 0 0 0 0
17 40 1 0 0 0 0
17 45 1 0 0 0 0
18 45 2 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 33 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 32 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 34 1 0 0 0 0
31 60 1 0 0 0 0
32 35 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 36 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 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 78 1 0 0 0 0
39 42 2 0 0 0 0
39 79 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
42 80 1 0 0 0 0
43 44 2 0 0 0 0
43 46 1 0 0 0 0
44 45 1 0 0 0 0
44 81 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C28H38O18/c1-9-4-16(30)43-12-5-10(2-3-11(9)12)42-28-25(39)22(36)19(33)15(46-28)8-41-27-24(38)21(35)18(32)14(45-27)7-40-26-23(37)20(34)17(31)13(6-29)44-26/h2-5,13-15,17-29,31-39H,6-8H2,1H3/t13-,14-,15-,17-,18-,19-,20+,21+,22+,23-,24-,25-,26-,27-,28-/m1/s1
4.3 InChlKey
FKYXQNIYOMUPSR-JHSKCKNMSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)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
