3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-2.4110 0.8176 1.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 -1.7106 1.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 0.3852 -0.8341 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6495 -1.2506 3.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1297 -0.1580 0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 -2.4805 4.8413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5841 2.6282 1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9364 3.7980 -1.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0254 1.7197 -3.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 -3.1221 3.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4121 -1.5578 -2.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 0.4548 -0.9976 O 0 3 0 0 0 0 0 0 0 0 0 0
1.9185 4.2827 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3404 4.0998 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 -4.9448 -0.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 -5.0284 -3.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 -0.4954 1.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2535 -0.9549 3.0696 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4843 -2.2194 3.4523 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3425 0.8371 0.3586 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8383 2.2733 0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3804 -0.4541 1.4526 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0094 -2.0555 3.1613 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7282 2.4131 -1.0449 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0773 1.7736 -2.2714 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5935 0.3569 -1.9527 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7809 -3.3447 3.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 -0.2584 -3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 0.5235 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 -0.0812 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 1.7140 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 2.3631 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 -1.3861 -1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 1.7056 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 3.6083 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8477 2.2884 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 -2.5644 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4150 -1.4200 -2.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1206 4.1897 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1129 3.5304 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9566 -3.7929 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1781 -2.6485 -3.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 -3.8349 -2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3272 -1.2159 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 -0.1546 3.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -3.0717 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1773 0.1702 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 2.9667 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0317 0.3140 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 -1.2658 3.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7215 1.9849 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 2.4018 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 -0.3015 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7056 -3.6582 4.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 -4.1521 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4634 -0.3501 -4.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9448 0.3249 -3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 -1.9444 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3891 -3.3957 5.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3419 2.0227 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 4.2108 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5401 1.5437 -4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6166 -3.9578 3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8463 -1.4702 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5045 2.2063 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6155 1.7702 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -2.5342 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 -0.5006 -3.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3234 5.1585 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7810 -2.6664 -4.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 3.6636 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3482 4.9562 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 -5.6965 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 -4.8626 -4.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 58 1 0 0 0 0
5 22 1 0 0 0 0
5 29 1 0 0 0 0
6 19 1 0 0 0 0
6 59 1 0 0 0 0
7 21 1 0 0 0 0
7 60 1 0 0 0 0
8 24 1 0 0 0 0
8 61 1 0 0 0 0
9 25 1 0 0 0 0
9 62 1 0 0 0 0
10 27 1 0 0 0 0
10 63 1 0 0 0 0
11 28 1 0 0 0 0
11 64 1 0 0 0 0
12 30 2 0 0 0 0
12 34 1 0 0 0 0
13 35 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 41 1 0 0 0 0
15 73 1 0 0 0 0
16 43 1 0 0 0 0
16 74 1 0 0 0 0
17 18 1 0 0 0 0
17 22 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 23 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 24 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 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 26 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 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 30 1 0 0 0 0
29 31 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 36 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
36 66 1 0 0 0 0
37 41 1 0 0 0 0
37 67 1 0 0 0 0
38 42 2 0 0 0 0
38 68 1 0 0 0 0
39 40 2 0 0 0 0
39 69 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 70 1 0 0 0 0
M CHG 1 12 1
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1
4.3 InChlKey
SXYMMDGPXYVCER-WGNLCONDSA-O
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
