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
-0.3710 0.9132 -0.8787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 -0.0328 0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7590 -0.3738 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 -1.2880 -0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3815 0.1565 1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2947 0.3745 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 1.3633 1.9617 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2184 0.6701 -2.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 2.0984 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7748 0.5650 -0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8749 -0.4184 2.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8316 -2.3482 -0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1320 -2.2315 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2500 -2.2956 0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9429 -1.5298 -1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6924 0.5634 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4305 -0.9999 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8103 -0.6754 -3.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2535 -2.0610 2.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5240 -2.2768 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 0.0765 2.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7704 2.9225 1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5059 2.7783 -0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8145 2.8167 -0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1400 2.3680 -1.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 0.3232 -0.1107 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6007 -0.3153 -0.2164 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8216 1.2842 1.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1706 -0.0251 -1.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8114 0.1199 -0.8422 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8861 0.8025 -1.6881 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1087 0.8212 1.6924 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1969 0.5966 0.6427 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6061 0.0524 -1.0332 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4264 -0.8688 0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4415 -0.0644 0.3707 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8403 -0.7743 0.3516 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8704 -1.5323 0.4380 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9102 -1.8657 0.3160 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6098 0.8495 0.7376 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2089 -1.3351 0.9222 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1686 -1.7596 -0.3359 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6314 -0.0247 0.2530 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4601 0.9556 0.2139 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2351 -0.7760 0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3241 -1.1037 -1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 -0.8672 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3054 2.2690 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7576 2.1031 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 -0.6247 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9405 0.6235 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 2.2917 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 -0.9716 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5841 -0.8686 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5451 0.9651 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4303 1.5350 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4119 1.5424 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 0.9264 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1514 -1.8860 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1195 0.1602 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6346 -0.4945 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0005 -1.8269 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5751 -2.7730 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8659 0.7929 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0796 -1.1745 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5074 -2.7967 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0246 -0.2210 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2087 1.3608 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4614 -0.9465 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0480 1.9718 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9172 0.8489 -3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 2.0078 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 -1.1214 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1319 -3.2718 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2521 -1.4185 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9526 -3.1190 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8442 -0.5733 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3634 0.7440 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1690 -0.6794 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6147 -1.4209 -3.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -2.0790 3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5599 3.8565 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0271 3.5748 -0.8215 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
(2S,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,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-WOAFRKGNSA-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
