3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
4.4282 -0.5194 0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6233 -0.1599 -1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -0.9554 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 -0.8720 1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 -2.4162 -2.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2704 -1.5124 -1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7946 1.1253 1.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0733 1.4194 -1.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4275 -3.4206 1.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6005 -1.5404 1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9271 0.2398 1.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 1.9761 -2.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 0.6218 0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 -2.9679 -0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6750 -3.8794 -0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 3.8187 -1.4391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1897 4.8613 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 -2.7468 -0.7526 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2168 -1.6799 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5623 0.7541 0.8418 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1439 1.6139 -0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0255 -2.8352 0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4989 -0.3458 -0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3315 -0.7270 0.5235 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7285 1.2437 -0.8353 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4296 -1.4522 0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9111 -0.9908 0.0162 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4391 0.7074 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3400 1.9841 -2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3495 -0.7674 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6308 -1.1257 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 -1.6437 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 -1.8922 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 0.3892 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 -0.3936 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6615 -0.1321 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2817 -2.3777 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9623 -2.6413 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7539 1.5600 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 2.1460 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 2.0836 1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2420 3.2555 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7222 3.1932 1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3916 3.7791 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 3.2231 -2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7555 -3.7093 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 -2.0328 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6179 0.9081 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1611 2.6768 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2577 -3.4787 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1017 0.0498 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0346 -1.0187 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0057 1.4957 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7932 -1.5749 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9035 -2.0273 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8975 1.6404 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2828 0.9099 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7600 1.5049 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6615 3.0296 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1777 -3.1270 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6941 -2.3789 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9701 2.0650 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9505 1.6841 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 -4.3049 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5078 -1.3468 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 0.8416 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5152 0.9282 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 2.4550 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0260 -3.1642 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2654 1.7071 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3910 1.6367 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 -3.9498 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 3.5902 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1727 5.0815 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2781 3.7958 -3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0572 2.1932 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 3.3000 -3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 18 1 0 0 0 0
5 60 1 0 0 0 0
6 19 1 0 0 0 0
6 61 1 0 0 0 0
7 20 1 0 0 0 0
7 62 1 0 0 0 0
8 21 1 0 0 0 0
8 63 1 0 0 0 0
9 22 1 0 0 0 0
9 64 1 0 0 0 0
10 24 1 0 0 0 0
10 65 1 0 0 0 0
11 28 1 0 0 0 0
11 67 1 0 0 0 0
12 29 1 0 0 0 0
12 68 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 33 2 0 0 0 0
15 38 1 0 0 0 0
15 72 1 0 0 0 0
16 42 1 0 0 0 0
16 45 1 0 0 0 0
17 44 1 0 0 0 0
17 74 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 28 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 33 1 0 0 0 0
30 34 2 0 0 0 0
31 36 1 0 0 0 0
31 37 2 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
32 38 2 0 0 0 0
34 39 1 0 0 0 0
35 36 2 0 0 0 0
36 66 1 0 0 0 0
37 38 1 0 0 0 0
37 69 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 70 1 0 0 0 0
41 43 2 0 0 0 0
41 71 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 73 1 0 0 0 0
45 75 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18+,19-,21-,22-,23-,24+,27+,28-/m0/s1
4.3 InChlKey
ZYYJHXKSQKLEBL-MIVGBYORSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@@H](O5)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
