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
-2.0738 2.6976 -2.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 0.3117 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2852 2.1742 -0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8041 0.6107 -0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9745 0.9505 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4663 -1.2396 0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 2.4616 1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3781 -3.2312 -1.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3273 2.9050 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 0.2340 -1.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4520 -3.3242 0.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4157 0.2637 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 2.9231 0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4773 -2.3008 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 -1.4836 1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0723 0.4568 -1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 2.7684 4.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2312 -2.3446 -1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8262 -4.5586 1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 1.8905 -0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0065 2.9495 -0.9909 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5906 0.7076 -1.2271 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4005 2.7099 -0.3982 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8906 1.2861 -0.7264 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7617 1.2999 -2.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 0.7339 0.1582 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2263 1.5688 0.0453 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2882 -2.1331 -1.2011 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4870 1.2442 -0.7592 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2092 -2.4678 0.7935 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6093 -2.2162 0.2850 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5388 -0.8241 -1.4785 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2642 -0.7373 -0.6165 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8076 1.6767 1.3437 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4705 1.9274 2.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4932 -0.3471 -0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7082 -3.5215 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3343 -1.2271 1.0755 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9663 -0.2196 -0.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1040 -2.5460 0.9230 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5972 2.9258 3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6503 -1.5855 -0.6263 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0899 -3.3697 2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 1.7905 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6452 3.9677 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 -0.1617 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1294 3.4287 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 1.2803 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8287 1.2607 -3.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 0.8340 -3.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 -0.2418 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8063 0.6371 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1742 -2.2500 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8238 2.1169 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1696 -2.8285 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0682 -1.3097 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2525 -0.7441 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4838 -1.3454 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 1.2588 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0705 0.9819 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9545 -0.7981 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0099 -4.5302 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -3.5028 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6858 -0.6782 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4677 0.4004 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0277 3.8173 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6641 -3.1617 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6077 3.9591 2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5001 2.7350 3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7262 -1.4177 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 -0.5530 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2981 -3.1644 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1938 0.1714 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 3.3838 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5726 -2.8241 3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0696 -3.6338 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 -1.9857 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0178 0.5253 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 3.4104 4.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9655 -2.9361 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8070 -5.0655 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 24 1 0 0 0 0
5 36 1 0 0 0 0
6 30 1 0 0 0 0
6 33 1 0 0 0 0
7 27 1 0 0 0 0
7 35 1 0 0 0 0
8 28 1 0 0 0 0
8 37 1 0 0 0 0
9 23 1 0 0 0 0
9 66 1 0 0 0 0
10 29 1 0 0 0 0
10 71 1 0 0 0 0
11 31 1 0 0 0 0
11 72 1 0 0 0 0
12 32 1 0 0 0 0
12 73 1 0 0 0 0
13 34 1 0 0 0 0
13 74 1 0 0 0 0
14 40 1 0 0 0 0
14 42 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 41 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 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 25 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 49 1 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 34 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 37 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
35 41 1 0 0 0 0
35 60 1 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
38 40 1 0 0 0 0
38 64 1 0 0 0 0
39 42 1 0 0 0 0
39 65 1 0 0 0 0
40 43 1 0 0 0 0
40 67 1 0 0 0 0
41 68 1 0 0 0 0
41 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)-4-[[(1S,3S,4S,5S,8R)-8-[(2S,3R,4S,5S,6R)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol
4.2 InChl
InChI=1S/C24H38O19/c25-1-5-9(27)18(12(30)21(34)37-5)42-24-15(33)20-16(8(40-24)4-36-20)41-23-14(32)19(10(28)6(2-26)38-23)43-22-13(31)17-11(29)7(39-22)3-35-17/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
XASQSRDYYCWSME-NWCCWNDLSA-N
4.4 Canonical SMILES
C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3O)OC4C5COC4C(C(O5)OC6C(C(OC(C6O)O)CO)O)O)CO)O)O)O
4.5 lsomeric SMILES
C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@@H]5CO[C@H]4[C@@H]([C@@H](O5)O[C@H]6[C@@H]([C@H](O[C@@H]([C@@H]6O)O)CO)O)O)CO)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
