3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
2.7666 0.1114 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7579 -1.0654 1.5677 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8844 1.2746 2.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3477 2.7021 -0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3540 0.3493 3.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2210 2.1766 -2.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3089 0.0546 -2.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 0.3145 0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 -3.3524 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 -3.8344 -1.2516 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3316 -2.9893 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5930 1.3939 1.6337 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7776 1.4445 0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7253 0.2060 2.0505 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4393 1.2931 -0.5956 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4482 0.1324 1.2131 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6347 1.0755 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 -1.3068 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 -2.4591 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 -0.3880 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 -0.6241 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8354 -1.7757 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 -2.6982 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -2.0002 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 2.1031 -4.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8720 0.1103 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1503 -0.9599 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8660 1.1770 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -4.3958 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3864 1.8946 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2847 1.4669 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3250 2.9023 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2235 2.4745 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7435 3.1922 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1707 2.3344 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4822 0.6671 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2908 -0.7300 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 2.1597 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 0.9999 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2783 0.4361 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 3.4019 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 1.1744 3.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3582 0.5033 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9359 3.0405 -4.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5263 1.9822 -4.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1518 1.2783 -4.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1084 -1.1037 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7930 -3.8881 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 -5.0265 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 -5.0126 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 -3.9811 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 1.6868 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 0.9155 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7292 3.4621 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5499 2.7001 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4743 3.9770 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
7 17 2 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
10 23 1 0 0 0 0
10 48 1 0 0 0 0
11 24 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 27 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C23H22O11/c1-30-20-14(33-23-19(28)17(26)18(27)21(34-23)22(29)31-2)9-13-15(16(20)25)11(24)8-12(32-13)10-6-4-3-5-7-10/h3-9,17-19,21,23,25-28H,1-2H3/t17-,18-,19+,21-,23+/m0/s1
4.3 InChlKey
BLLTXLXSBUMNOK-VLXBDIDVSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)C(=O)OC)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)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
