3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
0.2653 -0.4996 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 -0.0352 -0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 -2.1799 -1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 1.4701 -0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 1.8022 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9474 1.1301 -3.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 -3.0849 1.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 -2.1684 -1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 3.5784 -0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5465 -1.2936 -1.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 -1.7578 -1.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0367 -2.0914 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5457 -0.6129 2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6207 -2.9575 -0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 2.3284 3.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 -4.8410 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1187 2.2877 2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4522 1.7537 -0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -3.6432 2.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7144 3.2186 1.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 3.5298 -2.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 0.7641 -1.0681 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9467 0.7613 -0.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7161 0.1825 -2.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8977 -1.1033 -2.2966 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2420 -0.9307 -1.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0044 -2.0852 -0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4367 0.4343 -0.9880 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0357 1.9165 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 -2.3809 -1.0027 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4593 -0.6930 -1.1390 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8098 -3.0694 0.9238 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9125 -1.2291 0.2175 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3383 -0.0809 1.1347 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2734 1.0237 1.1720 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4726 -2.5159 -0.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7313 3.0399 0.9477 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8346 2.9382 2.0022 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1574 -3.4807 1.1060 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0318 2.1392 1.4909 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4818 2.6596 0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2953 2.7815 -0.8413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6131 -2.6980 1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7440 2.2471 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6929 3.4457 -2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 1.8035 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 0.8542 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -0.0364 -3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -1.3990 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9629 -0.1994 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 -1.0705 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 0.8772 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 2.8637 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 1.9018 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 -3.2760 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3390 -0.3182 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6442 -4.0861 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1290 -1.8410 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2970 0.3277 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3523 0.6585 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7036 -1.5252 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 3.7531 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 3.9463 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 -3.4170 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 1.0676 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 3.6320 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8922 1.7889 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4896 1.9306 -3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -2.2750 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 -2.7223 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7477 -1.7106 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6306 2.6898 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9698 1.9939 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 -0.4798 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 -1.3935 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 4.4644 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 2.8697 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7463 -1.5765 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6925 -0.9452 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3517 -3.0331 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 2.8543 3.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 -5.3903 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3372 3.2333 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0255 0.8880 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 -3.3873 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 3.9885 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8209 3.9568 -3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 28 1 0 0 0 0
4 35 1 0 0 0 0
5 29 1 0 0 0 0
5 37 1 0 0 0 0
6 24 1 0 0 0 0
6 68 1 0 0 0 0
7 32 1 0 0 0 0
7 39 1 0 0 0 0
8 25 1 0 0 0 0
8 69 1 0 0 0 0
9 37 1 0 0 0 0
9 42 1 0 0 0 0
10 30 1 0 0 0 0
10 74 1 0 0 0 0
11 31 1 0 0 0 0
11 75 1 0 0 0 0
12 33 1 0 0 0 0
12 78 1 0 0 0 0
13 34 1 0 0 0 0
13 79 1 0 0 0 0
14 36 1 0 0 0 0
14 80 1 0 0 0 0
15 38 1 0 0 0 0
15 81 1 0 0 0 0
16 39 1 0 0 0 0
16 82 1 0 0 0 0
17 40 1 0 0 0 0
17 83 1 0 0 0 0
18 41 1 0 0 0 0
18 84 1 0 0 0 0
19 43 1 0 0 0 0
19 85 1 0 0 0 0
20 44 1 0 0 0 0
20 86 1 0 0 0 0
21 45 1 0 0 0 0
21 87 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 29 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 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 31 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 36 1 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 43 1 0 0 0 0
32 57 1 0 0 0 0
33 34 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 44 1 0 0 0 0
35 60 1 0 0 0 0
36 39 1 0 0 0 0
36 61 1 0 0 0 0
37 38 1 0 0 0 0
37 62 1 0 0 0 0
38 40 1 0 0 0 0
38 63 1 0 0 0 0
39 64 1 0 0 0 0
40 41 1 0 0 0 0
40 65 1 0 0 0 0
41 42 1 0 0 0 0
41 66 1 0 0 0 0
42 45 1 0 0 0 0
42 67 1 0 0 0 0
43 70 1 0 0 0 0
43 71 1 0 0 0 0
44 72 1 0 0 0 0
44 73 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,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
BYSGBSNPRWKUQH-UJDJLXLFSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
