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
-1.2695 2.3829 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2983 0.8203 0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2270 0.2156 0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6422 0.2113 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7216 -0.5590 1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 4.0394 1.7100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 1.3563 3.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1312 -1.2757 2.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3983 1.2937 -1.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 -3.5036 0.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -1.4006 -2.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2058 3.7571 -2.4522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 -3.3172 -1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 -3.3787 -0.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4930 0.6207 -3.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5551 -2.4043 3.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 1.7228 1.0931 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8288 1.5746 1.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9179 3.1416 0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3125 3.4390 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6432 0.5226 0.5386 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5674 0.1183 0.4392 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5083 2.0940 2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2760 -1.1451 0.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5395 0.2530 -0.6712 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7324 -2.3986 0.2477 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2147 -1.0879 -1.3265 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0056 3.4881 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7051 -2.2149 -1.2710 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1790 -2.2034 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0277 -0.8934 -1.6582 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3027 -1.8128 0.9179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1289 -0.6146 -3.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 -2.8415 2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 1.5379 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8562 3.2781 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 4.3721 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0721 1.3989 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 0.9461 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5976 2.0183 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 3.1535 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3499 -1.0688 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 0.2409 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7412 -2.6592 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 -1.0338 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3809 2.5261 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7205 4.2752 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7286 -2.2463 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 -2.4284 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 -0.9115 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 -1.7247 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0398 4.9381 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1755 -0.5266 -3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 -1.4000 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 -3.8245 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4010 -2.9274 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 1.7177 4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 -0.4642 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6268 2.1306 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4795 -3.2949 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0837 -1.4439 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 3.7760 -3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 -3.2769 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 -3.2021 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 0.7805 -4.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6192 -3.0712 3.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
4 31 1 0 0 0 0
5 21 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 52 1 0 0 0 0
7 23 1 0 0 0 0
7 57 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 25 1 0 0 0 0
9 59 1 0 0 0 0
10 26 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 29 1 0 0 0 0
13 63 1 0 0 0 0
14 30 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 19 1 0 0 0 0
17 35 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 28 1 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 33 1 0 0 0 0
31 50 1 0 0 0 0
32 34 1 0 0 0 0
32 51 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
4.3 InChlKey
QWIZNVHXZXRPDR-WSCXOGSTSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)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
