3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-0.3780 -1.6859 0.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 -1.0410 0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 -1.6867 0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 -4.7508 -0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1766 -5.3429 -0.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 -0.7618 1.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -2.9087 -0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 0.7514 1.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5609 2.3713 -0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1285 0.4728 -2.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9308 2.5477 -0.1255 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.8792 2.8203 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 6.6516 -0.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1566 -1.4953 -2.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7486 -1.5760 0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 -2.5121 0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7545 -3.9561 0.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6803 -4.0265 -0.4756 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5757 -3.0049 0.2254 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7483 0.5963 1.1929 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3484 -0.8775 1.2327 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0367 1.0454 -0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0392 0.1092 -0.9163 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9295 -1.6197 0.2448 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6479 -2.4012 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5746 -1.3476 -0.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6142 -2.3311 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6721 0.5454 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9063 1.2848 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 1.2368 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 2.6411 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1816 0.5307 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7156 3.2581 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 3.3806 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7392 4.6044 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 -0.1343 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9724 0.4943 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6531 4.7272 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 5.3384 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7754 -0.8450 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1724 -0.2166 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5740 -0.8862 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 -2.1127 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7946 -4.3804 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7099 -3.8836 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 -3.3380 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9708 1.2314 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 -1.2040 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 1.0761 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0334 0.2497 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 -1.2397 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6131 -2.7410 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 -3.0263 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6543 -1.5033 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7948 -2.1963 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5642 -2.2212 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2797 -3.3615 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5758 -4.3765 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 -5.9676 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -2.6156 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5704 0.0844 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3623 2.3724 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8774 -0.0108 -2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3899 0.7750 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 5.0676 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9536 -0.1044 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 1.0133 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 5.3019 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7850 -0.2403 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8662 1.8685 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 6.9086 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0087 -1.9332 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1652 -1.4930 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 58 1 0 0 0 0
5 18 1 0 0 0 0
5 59 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 19 1 0 0 0 0
7 60 1 0 0 0 0
8 20 1 0 0 0 0
8 61 1 0 0 0 0
9 22 1 0 0 0 0
9 62 1 0 0 0 0
10 23 1 0 0 0 0
10 63 1 0 0 0 0
11 29 2 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 70 1 0 0 0 0
13 39 1 0 0 0 0
13 71 1 0 0 0 0
14 40 1 0 0 0 0
14 72 1 0 0 0 0
15 42 1 0 0 0 0
15 73 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 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
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
33 35 2 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 65 1 0 0 0 0
36 40 1 0 0 0 0
36 66 1 0 0 0 0
37 41 2 0 0 0 0
37 67 1 0 0 0 0
38 39 2 0 0 0 0
38 68 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 69 1 0 0 0 0
M CHG 1 11 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
4.3 InChlKey
USNPULRDBDVJAO-FXCAAIILSA-O
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)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
