3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-0.3603 1.7523 0.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 2.6612 -0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 1.6870 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3764 0.8456 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0904 5.2607 -0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 -0.7049 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5931 5.1726 1.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 0.4057 1.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 2.5721 0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3470 0.1976 -2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 -2.6964 -0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 -0.4067 2.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2200 -2.0669 2.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 -5.8131 -0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7999 -0.8452 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7521 -0.4583 -2.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 0.6759 -1.1034 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1282 2.8755 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1007 0.3148 -0.6258 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5229 4.1609 0.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0471 4.0599 0.5706 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5895 1.6440 -0.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5419 2.7594 1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2357 2.0469 -1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6447 2.9066 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 1.5538 0.6804 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1088 -0.3179 -2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5217 -0.7315 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9822 -1.5296 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 -1.0944 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 -2.3264 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 -3.0661 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 -1.2498 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 -2.7528 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 -4.2395 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4416 -1.1774 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 -1.0569 -2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 -3.9266 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 -4.6686 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6259 -0.9121 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -0.7919 -2.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6024 -0.7194 -2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0960 2.7195 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 4.3607 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -0.0202 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4029 4.1524 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 1.7829 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4743 2.8146 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1149 2.6982 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8312 1.9837 -2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 3.7518 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 3.0070 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9848 1.3964 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3077 -1.2731 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4590 -0.4930 -2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2418 1.1228 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3520 5.0865 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 -0.7580 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 5.1086 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0010 2.5051 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7193 -0.4579 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0422 -4.8193 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4681 -1.3346 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 -1.1068 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1382 -4.2593 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 -0.6426 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 -1.2610 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 -5.9591 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6244 -1.0027 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5431 -0.3536 -3.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 56 1 0 0 0 0
5 20 1 0 0 0 0
5 57 1 0 0 0 0
6 19 1 0 0 0 0
6 58 1 0 0 0 0
7 21 1 0 0 0 0
7 59 1 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
9 23 1 0 0 0 0
9 60 1 0 0 0 0
10 27 1 0 0 0 0
10 61 1 0 0 0 0
11 29 1 0 0 0 0
11 32 1 0 0 0 0
12 30 2 0 0 0 0
13 34 1 0 0 0 0
13 67 1 0 0 0 0
14 39 1 0 0 0 0
14 68 1 0 0 0 0
15 40 1 0 0 0 0
15 69 1 0 0 0 0
16 42 1 0 0 0 0
16 70 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 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 29 2 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 34 2 0 0 0 0
32 35 2 0 0 0 0
33 36 2 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 62 1 0 0 0 0
36 40 1 0 0 0 0
36 63 1 0 0 0 0
37 41 2 0 0 0 0
37 64 1 0 0 0 0
38 39 2 0 0 0 0
38 65 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C26H28O16/c27-7-26(37)8-39-25(23(26)36)38-6-15-17(32)19(34)20(35)24(41-15)42-22-18(33)16-13(31)4-10(28)5-14(16)40-21(22)9-1-2-11(29)12(30)3-9/h1-5,15,17,19-20,23-25,27-32,34-37H,6-8H2/t15-,17-,19+,20-,23+,24+,25-,26-/m1/s1
4.3 InChlKey
KIPZIFFWGFQGHO-GCXJSGCHSA-N
4.4 Canonical SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)(CO)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
