3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
0.5571 1.6379 0.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7350 1.0791 0.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 0.0129 -0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 0.0285 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 -0.4405 1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 3.4150 -2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 5.1794 -0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3176 3.7399 1.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2914 -2.5237 -2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 -2.0237 -0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7519 -4.0089 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 -2.3909 2.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0717 -1.9685 -2.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3904 -2.2225 -0.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 -2.4260 1.8849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4665 1.6652 1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 1.8163 -0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2570 3.2774 -1.1501 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0378 3.7623 -0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0400 3.4350 0.9971 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6886 1.9688 1.2544 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7634 -1.0703 1.0434 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3727 -0.4850 -1.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4199 -2.0132 -1.3953 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7606 -1.2737 -0.4779 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9143 1.3602 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4574 -2.6133 0.0088 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5500 -1.9490 0.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4528 -0.4190 0.7759 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0070 -2.0334 -0.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6123 -0.1805 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2676 -1.4011 -0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1474 -1.1982 1.1610 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6244 0.2636 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 1.1486 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0895 3.9212 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 3.3402 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3058 4.0789 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 1.8685 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 -2.0350 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5238 -0.1415 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3174 -2.3360 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7153 -0.3116 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7046 1.9791 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 1.4479 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -2.5376 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5355 -2.2836 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9445 -3.0970 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5280 -0.0664 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 -0.6400 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6753 -0.0428 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -0.4305 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0105 -0.6091 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5735 -0.0077 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6624 0.0018 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 2.8195 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3552 5.5831 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 3.5178 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2904 -2.1224 -2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 -2.8700 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6140 -4.1075 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5450 -2.0678 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1431 -1.0338 -2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1758 -1.7969 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5634 -2.2241 2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2229 2.0793 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
2 31 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 22 1 0 0 0 0
5 33 1 0 0 0 0
6 18 1 0 0 0 0
6 56 1 0 0 0 0
7 19 1 0 0 0 0
7 57 1 0 0 0 0
8 20 1 0 0 0 0
8 58 1 0 0 0 0
9 24 1 0 0 0 0
9 59 1 0 0 0 0
10 25 1 0 0 0 0
10 60 1 0 0 0 0
11 27 1 0 0 0 0
11 61 1 0 0 0 0
12 28 1 0 0 0 0
12 62 1 0 0 0 0
13 30 1 0 0 0 0
13 63 1 0 0 0 0
14 32 1 0 0 0 0
14 64 1 0 0 0 0
15 33 1 0 0 0 0
15 65 1 0 0 0 0
16 34 1 0 0 0 0
16 66 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 31 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 27 1 0 0 0 0
24 42 1 0 0 0 0
25 30 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 34 1 0 0 0 0
29 49 1 0 0 0 0
30 32 1 0 0 0 0
30 48 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
4.2 InChl
InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1
4.3 InChlKey
FBJQEBRMDXPWNX-FYHZSNTMSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)O)O)O)O)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)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)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
