3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
-1.7621 3.2284 0.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3795 0.9370 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 1.1665 -2.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2797 2.4207 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 4.3988 1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 0.5266 0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 -0.0953 1.7936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7428 3.6885 -1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 2.6560 0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0139 -0.2316 0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2749 -2.2107 0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5717 0.3380 -0.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 -3.8791 1.9672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 -5.6798 -1.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 2.6997 0.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5857 1.8104 1.0523 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1022 2.4828 -0.7632 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3468 1.7600 -1.3470 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9668 1.0008 -0.1489 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5478 3.1359 1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1649 1.6250 -0.9095 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0003 0.8688 -2.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 0.6694 -2.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5029 1.6931 -0.6109 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0388 0.3620 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6374 2.6096 -0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9683 1.8598 -0.0934 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6306 -0.2622 0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5044 0.3555 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8240 0.5353 0.6562 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3953 -1.5334 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2643 -0.6582 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0616 1.3635 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6413 -0.6640 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4385 1.3577 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2284 0.3439 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9233 -3.3783 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7403 -3.9878 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 -5.3610 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8123 -3.1625 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 -5.9337 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 -3.7352 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 -5.1209 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5826 1.3253 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0393 3.4467 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0607 2.5152 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5539 -0.0139 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1016 3.2613 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 2.4120 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 0.7467 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8078 0.4198 -3.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 0.0981 -3.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 5.0374 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6627 1.4092 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 3.0528 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3675 1.6955 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7874 -0.5519 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7063 0.7455 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9526 3.3157 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2689 -2.1925 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1816 -1.2781 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8182 -1.4501 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 2.1711 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7598 2.1465 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 -0.9305 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2454 -1.4599 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8908 2.1472 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9601 -0.4334 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3410 -6.0045 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 -2.0806 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 -7.0147 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 -3.0960 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -6.6466 -1.3827 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 19 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 20 1 0 0 0 0
5 53 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 2 0 0 0 0
8 26 1 0 0 0 0
8 59 1 0 0 0 0
9 27 1 0 0 0 0
9 64 1 0 0 0 0
10 30 1 0 0 0 0
10 65 1 0 0 0 0
11 31 1 0 0 0 0
11 37 1 0 0 0 0
12 36 1 0 0 0 0
12 68 1 0 0 0 0
13 37 2 0 0 0 0
14 43 1 0 0 0 0
14 73 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 57 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 58 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 34 1 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 66 1 0 0 0 0
35 36 1 0 0 0 0
35 67 1 0 0 0 0
37 38 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 69 1 0 0 0 0
40 42 2 0 0 0 0
40 70 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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
4.2 InChl
InChI=1S/C29H30O14/c30-12-29-19-17(23(24(29)43-29)41-26(37)14-3-7-16(32)8-4-14)9-10-38-27(19)42-28-22(35)21(34)20(33)18(40-28)11-39-25(36)13-1-5-15(31)6-2-13/h1-10,17-24,27-28,30-35H,11-12H2/t17-,18-,19-,20-,21+,22-,23+,24+,27+,28+,29-/m1/s1
4.3 InChlKey
ZWTYXFQSLOFTCY-SKVSVBPGSA-N
4.4 Canonical SMILES
C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)COC(=O)C6=CC=C(C=C6)O)O)O)O
4.5 lsomeric SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=C(C=C6)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
