3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 86 0 1 0 0 0 0 0999 V2000
1.3246 0.3454 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5403 2.9999 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -0.1201 1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8069 1.4104 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9587 -0.2280 0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5867 0.8166 1.4579 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0131 1.6766 -1.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 -1.9160 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 -0.0198 2.8622 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 -0.2023 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6599 1.4009 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2920 -2.6855 1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1486 -1.2203 -1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0386 1.1326 -2.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6411 1.3723 -2.6806 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3995 0.5706 -3.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0975 0.2622 -0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 -3.9698 -2.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0722 -2.7054 1.9594 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 1.8319 1.5701 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5658 0.9116 0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4876 1.0757 -0.5374 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7442 1.1626 2.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7109 0.8256 1.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9803 0.0130 -0.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3547 -0.2709 0.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2255 -0.4342 0.6398 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1515 1.4947 -0.2975 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2691 2.5861 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5932 -0.0232 1.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7126 -0.5132 0.2627 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1909 -1.9273 0.3119 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4058 -0.1819 -0.5799 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8009 1.9459 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 -2.2847 -0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6159 0.3637 -0.5016 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3553 1.1989 -1.2627 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4881 0.9636 -1.6067 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4924 -0.0666 -2.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2589 -0.7126 -0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2708 -1.2576 0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4376 -3.7777 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9739 -1.8437 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7160 2.1278 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 -0.1132 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 0.7215 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 1.8118 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 1.7405 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8130 -0.5705 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3926 -1.2226 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0621 0.1234 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2172 2.0301 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 2.8902 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 3.1043 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7326 -0.4006 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6525 0.0241 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2313 -2.1826 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4167 -0.3404 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4499 2.8193 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0529 2.1464 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2887 -1.7316 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9738 -0.4175 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8940 1.9257 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0047 1.8632 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9656 -0.8379 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 0.2465 3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9122 -1.5037 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6377 -2.0300 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 -4.1839 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9000 -4.3358 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 1.7576 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0880 -3.6117 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2043 -2.0673 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3783 2.0237 -2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2877 -1.0646 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8410 -2.4420 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1671 0.5885 -3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0312 -0.1031 -3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6994 -0.2054 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2506 -4.9261 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5423 -3.0703 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 21 1 0 0 0 0
4 36 1 0 0 0 0
5 25 1 0 0 0 0
5 31 1 0 0 0 0
6 26 1 0 0 0 0
6 34 1 0 0 0 0
7 28 1 0 0 0 0
7 37 1 0 0 0 0
8 31 1 0 0 0 0
8 35 1 0 0 0 0
9 23 1 0 0 0 0
9 66 1 0 0 0 0
10 36 1 0 0 0 0
10 41 1 0 0 0 0
11 30 1 0 0 0 0
11 71 1 0 0 0 0
12 32 1 0 0 0 0
12 72 1 0 0 0 0
13 33 1 0 0 0 0
13 73 1 0 0 0 0
14 37 1 0 0 0 0
14 74 1 0 0 0 0
15 38 1 0 0 0 0
15 77 1 0 0 0 0
16 39 1 0 0 0 0
16 78 1 0 0 0 0
17 40 1 0 0 0 0
17 79 1 0 0 0 0
18 42 1 0 0 0 0
18 80 1 0 0 0 0
19 43 1 0 0 0 0
19 81 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 29 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 33 1 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
27 51 1 0 0 0 0
28 34 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 35 1 0 0 0 0
32 57 1 0 0 0 0
33 37 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 42 1 0 0 0 0
35 61 1 0 0 0 0
36 38 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
38 39 1 0 0 0 0
38 64 1 0 0 0 0
39 40 1 0 0 0 0
39 65 1 0 0 0 0
40 41 1 0 0 0 0
40 67 1 0 0 0 0
41 43 1 0 0 0 0
41 68 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2S,3R,4S,5S,6R)-2-[[(1S,3R,4S,5S,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1
4.3 InChlKey
MJQHZNBUODTQTK-WKGBVCLCSA-N
4.4 Canonical SMILES
C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]5[C@@H]([C@@H](O4)CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)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