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
0.9416 0.3126 -0.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 0.0387 0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5183 -1.1122 0.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 0.8865 -0.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9358 1.5940 0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6050 -2.3762 -2.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8375 -3.3222 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7074 -1.7843 -1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0705 -1.6044 2.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6050 -1.8645 1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3588 0.3187 1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2563 -0.9542 -0.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4593 2.6595 -2.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2355 1.7472 0.5473 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 2.5580 2.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5069 2.0322 -2.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3330 -0.3992 -1.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9043 -1.8627 -0.9368 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3433 -1.9863 -0.0555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1394 0.4869 -1.4656 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4422 -1.0245 -0.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5858 -0.2380 0.0658 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3010 -0.2159 0.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8519 -1.0556 -0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8125 0.7613 1.2045 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7399 -0.4574 1.6629 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2545 -0.6476 1.7495 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9525 0.5294 1.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0762 -0.1511 -0.3276 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4293 0.7046 -0.3689 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4966 1.9688 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1529 0.8576 0.8170 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6054 1.6724 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0401 1.9278 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 -0.2975 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6977 -2.4917 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0799 -1.7618 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2234 0.2005 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 -1.3124 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3641 0.3193 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5149 -1.1152 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9973 -1.8037 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 0.2381 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 0.4014 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5841 -0.7590 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7518 1.4422 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0668 0.3681 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6641 -0.1617 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4852 2.3931 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 2.1337 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3668 0.3596 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 1.1038 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 2.2792 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4178 -2.3197 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -3.9080 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1290 1.8466 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7791 2.8436 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 -1.1467 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3734 -1.7354 3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3569 -1.8211 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6487 0.2064 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2878 -1.4202 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 3.5998 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5229 2.1135 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1026 3.1302 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9048 2.8188 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 18 1 0 0 0 0
6 54 1 0 0 0 0
7 19 1 0 0 0 0
7 55 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 27 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 61 1 0 0 0 0
12 29 1 0 0 0 0
12 62 1 0 0 0 0
13 31 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 20 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 21 1 0 0 0 0
19 37 1 0 0 0 0
20 31 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 29 1 0 0 0 0
24 42 1 0 0 0 0
25 33 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
30 34 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11+,12-,13-,14+,15+,16+,17+,18+/m1/s1
4.3 InChlKey
FYGDTMLNYKFZSV-VBDXEDQJSA-N
4.4 Canonical SMILES
C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)O)CO)CO)O)O)O)O
4.5 lsomeric SMILES
-
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
