3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
0.0190 0.6438 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 -0.8994 0.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 0.9830 -0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2728 -0.8766 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 -0.4772 -0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9696 0.4542 -1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 -1.1369 1.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 0.9846 -2.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 2.6790 0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1367 -0.6602 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6721 -2.6624 -0.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9136 1.6563 -1.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0374 -3.0726 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0938 -1.2102 2.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7729 2.9949 0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6850 0.2780 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7238 0.9954 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 3.3509 1.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 -3.5345 -1.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7898 3.4162 -0.8202 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 -3.4029 1.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1434 -2.9423 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4183 -3.1536 0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2359 3.1465 0.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9008 2.8693 -1.4294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1781 0.5170 0.9709 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1056 -0.7105 -0.9286 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6204 -0.9501 0.9804 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7908 0.7849 -1.0410 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1771 0.4733 0.9031 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3156 1.3162 0.3169 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1704 -1.3325 -0.3993 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2432 -0.3525 -0.8878 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2971 1.4060 0.4170 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9309 -1.4540 -0.2831 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5941 -0.1882 -0.8909 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4568 -0.8686 -0.9166 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9058 1.3078 -0.7777 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5354 -1.7617 -0.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7743 -1.0179 -0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0933 -1.1740 1.0096 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3894 1.6285 0.6420 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5316 0.2754 0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4068 1.0686 0.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5331 0.7095 1.0864 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8343 2.8175 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2756 -2.8837 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 -2.4730 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8647 2.4384 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9780 0.8525 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2467 -1.1380 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 -1.6284 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6566 1.3677 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0302 0.8287 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 1.2747 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -1.3097 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4434 -0.6138 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1638 1.4224 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 -1.4443 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4469 -0.4595 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2506 -1.2855 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0369 1.9311 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3614 -1.8467 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6570 -0.9083 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9309 -1.7918 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5525 1.4791 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8068 0.7515 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5453 1.1851 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7509 0.9014 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2382 -0.9001 2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1180 0.6513 -2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6905 3.1704 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 -3.2430 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5660 1.4553 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7617 -3.5996 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4841 -0.8355 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0081 3.5321 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3831 -0.2191 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4731 0.7281 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 4.2777 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 -4.4753 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9161 -3.8964 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5395 4.0496 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
2 35 1 0 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
4 27 1 0 0 0 0
4 37 1 0 0 0 0
5 33 1 0 0 0 0
5 36 1 0 0 0 0
6 37 1 0 0 0 0
6 44 1 0 0 0 0
7 28 1 0 0 0 0
7 70 1 0 0 0 0
8 29 1 0 0 0 0
8 71 1 0 0 0 0
9 31 1 0 0 0 0
9 72 1 0 0 0 0
10 40 1 0 0 0 0
10 45 1 0 0 0 0
11 32 1 0 0 0 0
11 73 1 0 0 0 0
12 38 1 0 0 0 0
12 74 1 0 0 0 0
13 39 1 0 0 0 0
13 75 1 0 0 0 0
14 41 1 0 0 0 0
14 76 1 0 0 0 0
15 42 1 0 0 0 0
15 77 1 0 0 0 0
16 43 1 0 0 0 0
16 78 1 0 0 0 0
17 45 1 0 0 0 0
17 79 1 0 0 0 0
18 46 1 0 0 0 0
18 80 1 0 0 0 0
19 47 1 0 0 0 0
19 81 1 0 0 0 0
20 46 2 0 0 0 0
21 47 2 0 0 0 0
22 48 1 0 0 0 0
22 82 1 0 0 0 0
23 48 2 0 0 0 0
24 49 1 0 0 0 0
24 83 1 0 0 0 0
25 49 2 0 0 0 0
26 28 1 0 0 0 0
26 34 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 35 1 0 0 0 0
27 51 1 0 0 0 0
28 32 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
34 46 1 0 0 0 0
34 58 1 0 0 0 0
35 47 1 0 0 0 0
35 59 1 0 0 0 0
36 38 1 0 0 0 0
36 40 1 0 0 0 0
36 60 1 0 0 0 0
37 39 1 0 0 0 0
37 61 1 0 0 0 0
38 42 1 0 0 0 0
38 62 1 0 0 0 0
39 41 1 0 0 0 0
39 63 1 0 0 0 0
40 48 1 0 0 0 0
40 64 1 0 0 0 0
41 43 1 0 0 0 0
41 65 1 0 0 0 0
42 45 1 0 0 0 0
42 66 1 0 0 0 0
43 44 1 0 0 0 0
43 67 1 0 0 0 0
44 49 1 0 0 0 0
44 68 1 0 0 0 0
45 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C24H34O25/c25-1-2(26)13(17(34)35)47-22(7(1)31)45-11-4(28)9(33)24(49-15(11)19(38)39)46-12-5(29)8(32)23(48-16(12)20(40)41)44-10-3(27)6(30)21(42)43-14(10)18(36)37/h1-16,21-33,42H,(H,34,35)(H,36,37)(H,38,39)(H,40,41)/t1-,2-,3+,4+,5+,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,21+,22+,23+,24+/m0/s1
4.3 InChlKey
GOIKIOHGMNUNBL-SNEZEHMFSA-N
4.4 Canonical SMILES
C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)OC4C(C(C(OC4C(=O)O)O)O)O)O)O)O)O)C(=O)O)O)O
4.5 lsomeric SMILES
[C@@H]1([C@@H]([C@@H](O[C@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@@H]([C@@H](O[C@H]4C(=O)O)O)O)O)O)O)O)O)C(=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
