3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-0.4689 3.0448 -1.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4619 1.4866 0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 4.4706 2.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8487 2.0364 2.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1036 3.4545 -0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 -0.5296 -0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 4.8293 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5370 -2.7035 -1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2647 1.5822 0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 -1.0247 0.5174 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2642 -0.8287 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7773 1.5357 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5712 -0.8843 0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6611 -1.4675 -1.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 -4.8204 2.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3409 -6.0125 -1.7687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 -6.6070 0.9107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 3.4365 1.1211 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7943 2.8082 1.2632 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2140 4.0324 -0.2789 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0934 1.8775 0.0891 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8099 2.5681 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 4.5393 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 0.2548 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4301 3.7351 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1946 -0.0311 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2573 2.5188 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0615 0.9161 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6946 -1.2457 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 1.3015 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6455 2.5928 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0616 -1.5134 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4284 0.6485 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9284 -0.5661 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 0.1583 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4226 1.4498 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8113 0.2325 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4708 -1.7856 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8135 -3.0560 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 -3.9529 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 -3.3515 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 -4.5438 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 -5.1453 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 -5.4406 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3533 2.6744 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 3.5782 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8941 4.8810 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 0.9998 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 1.8679 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 3.3956 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 5.3382 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3158 4.9241 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 5.1491 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 1.3520 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7013 1.8712 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 -1.9881 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5675 1.2067 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1280 3.5386 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7948 -3.2316 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7449 2.3582 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7053 -0.0615 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0211 2.4532 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9839 -1.6247 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 -3.7282 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9552 -2.6721 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1919 -4.0889 3.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 -5.6428 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9280 -6.6398 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 53 1 0 0 0 0
4 19 1 0 0 0 0
4 54 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 24 2 0 0 0 0
7 25 2 0 0 0 0
8 32 1 0 0 0 0
8 59 1 0 0 0 0
9 33 1 0 0 0 0
9 60 1 0 0 0 0
10 35 1 0 0 0 0
10 38 1 0 0 0 0
11 34 1 0 0 0 0
11 61 1 0 0 0 0
12 36 1 0 0 0 0
12 62 1 0 0 0 0
13 37 1 0 0 0 0
13 63 1 0 0 0 0
14 38 2 0 0 0 0
15 42 1 0 0 0 0
15 66 1 0 0 0 0
16 43 1 0 0 0 0
16 67 1 0 0 0 0
17 44 1 0 0 0 0
17 68 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
28 33 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 56 1 0 0 0 0
30 35 2 0 0 0 0
30 57 1 0 0 0 0
31 36 1 0 0 0 0
31 58 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 43 1 0 0 0 0
40 64 1 0 0 0 0
41 42 2 0 0 0 0
41 65 1 0 0 0 0
42 44 1 0 0 0 0
43 44 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4S,5S,6R)-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C27H24O17/c28-12-1-9(2-13(29)20(12)33)26(39)43-17-6-11(5-16(32)22(17)35)25(38)42-7-18-23(36)24(37)19(8-41-18)44-27(40)10-3-14(30)21(34)15(31)4-10/h1-6,18-19,23-24,28-37H,7-8H2/t18-,19+,23-,24-/m1/s1
4.3 InChlKey
OQICIWWCVHRKMG-RKGYPADOSA-N
4.4 Canonical SMILES
C1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)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
