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
3.5491 2.1406 -0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 0.8860 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 0.2352 -1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 0.1047 -1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0846 0.5951 1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8340 2.8054 2.6828 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6456 -1.8402 -0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5993 -1.9639 2.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 -1.1668 0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5731 1.6235 0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3285 4.4008 0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9079 0.0617 2.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 -1.3781 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 2.2456 -2.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 3.1459 -2.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3401 -5.6236 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6790 0.8509 1.3143 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4402 2.3596 1.3879 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1368 -0.7427 0.4169 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4478 -0.7084 1.7854 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0829 0.2570 0.0399 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9639 2.6858 1.1345 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8606 0.5511 -0.3522 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9610 -0.3681 1.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6393 0.7175 -0.1600 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3679 0.9120 -0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7066 4.1883 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2741 -0.2421 2.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7788 0.0265 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2880 0.3658 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5621 0.8992 -1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 1.1571 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 -1.1451 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 -0.3605 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3589 -0.6294 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8541 1.6273 -1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 1.8987 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 -2.3185 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9277 -2.8704 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 -2.8768 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 -3.9807 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 -3.9870 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5891 -4.5390 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2803 0.3489 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0776 2.8706 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2123 -0.9004 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 0.0547 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6902 0.5240 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 2.2628 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2076 0.4589 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4376 -1.1468 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 0.3092 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3012 1.9568 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2674 4.6503 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 4.6744 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 -1.1724 3.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7105 0.5747 3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4715 1.0403 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 2.3890 3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1255 -1.8445 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5522 -2.1435 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5927 -1.4232 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5191 1.4004 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6987 -1.6121 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 5.3623 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4907 0.1406 3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 2.4033 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0233 -2.4546 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 -2.4564 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 3.2182 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3826 -4.4071 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6138 -4.4121 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 -5.8768 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 17 1 0 0 0 0
5 58 1 0 0 0 0
6 18 1 0 0 0 0
6 59 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 21 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 27 1 0 0 0 0
11 65 1 0 0 0 0
12 28 1 0 0 0 0
12 66 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 32 2 0 0 0 0
15 37 1 0 0 0 0
15 70 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 27 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 28 1 0 0 0 0
24 51 1 0 0 0 0
25 52 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 32 1 0 0 0 0
29 33 2 0 0 0 0
30 35 1 0 0 0 0
30 36 2 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
31 37 2 0 0 0 0
33 38 1 0 0 0 0
34 35 2 0 0 0 0
35 64 1 0 0 0 0
36 37 1 0 0 0 0
36 67 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 68 1 0 0 0 0
40 42 2 0 0 0 0
40 69 1 0 0 0 0
41 43 2 0 0 0 0
41 71 1 0 0 0 0
42 43 1 0 0 0 0
42 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15+,17-,18+,20-,21-,22+,23+,26+,27-/m0/s1
4.3 InChlKey
XFFQVRFGLSBFON-GVAGEJHFSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=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
