3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-1.5947 0.8591 -0.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 0.4347 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1559 3.2266 0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -1.2428 -0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 -1.5949 -1.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 2.5936 -2.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 4.6053 -0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 2.0566 0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 1.4512 -0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3543 0.4762 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0790 -0.5691 0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1562 -1.6184 -1.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1634 -2.8205 -0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 0.5954 3.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 -4.0578 0.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3713 0.8039 0.2838 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7837 0.8613 -0.7244 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3641 1.9649 1.2933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9920 2.2748 -1.2730 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6251 0.1077 0.1841 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8648 -0.1922 -1.0452 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0279 3.3082 -0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9645 0.7689 -0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3253 0.0582 -0.6568 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1280 -0.0711 0.3773 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6819 -0.6972 0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9957 -1.5293 -0.0632 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6097 -2.0619 0.3167 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3024 -2.1768 0.5028 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8402 -2.3212 0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6163 1.7686 2.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3837 -3.4892 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4512 -3.7728 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 -0.1596 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 0.1819 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 2.0398 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9237 2.3567 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 0.1177 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7191 0.2421 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9106 3.1532 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 0.9377 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 -0.2670 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1584 -0.0138 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1621 -0.2417 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7911 -2.1338 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4823 -2.0275 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4663 -2.6810 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 -1.9227 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5733 2.6244 3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 1.6707 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 -3.5194 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2723 -4.1057 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 1.9436 -2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 -4.1946 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -4.3933 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 -3.8364 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 5.1804 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 1.9342 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3126 1.9043 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0749 -0.0815 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2778 -1.0700 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3763 -1.2196 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9286 -2.5055 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 0.4965 3.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1982 -4.9660 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 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 20 1 0 0 0 0
4 28 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 19 1 0 0 0 0
6 53 1 0 0 0 0
7 22 1 0 0 0 0
7 57 1 0 0 0 0
8 23 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 26 1 0 0 0 0
11 61 1 0 0 0 0
12 27 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 31 1 0 0 0 0
14 64 1 0 0 0 0
15 32 1 0 0 0 0
15 65 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 31 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 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 28 1 0 0 0 0
27 45 1 0 0 0 0
28 32 1 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
30 33 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
32 52 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H32O15/c1-4-7(21)9(23)11(25)17(29-4)33-15-13(27)16(28)30-6(3-20)14(15)32-18-12(26)10(24)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11-,12+,13+,14+,15+,16?,17-,18-/m0/s1
4.3 InChlKey
WJPIUUDKRHCAEL-YVEAQFMBSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(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](OC([C@@H]2O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)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
