3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
2.7212 -1.4219 -0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 -0.4399 0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 2.1256 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 1.9964 0.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0890 -0.0597 -0.5593 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 -2.0440 1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 0.0039 -1.2925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 -1.7468 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1198 1.6308 1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4938 2.2191 -1.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5918 0.9124 0.4323 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0561 1.1115 0.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9501 -0.2292 -0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8087 -0.2185 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0381 -1.2703 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -1.6921 0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2972 -0.4406 0.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0309 -1.4939 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7230 -0.6263 0.6149 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6682 0.5788 0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8483 1.1048 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 0.7252 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 1.6050 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 0.0411 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9623 -0.5533 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 -1.0266 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 -2.2390 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 -2.5367 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 0.3632 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1127 -1.2565 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5380 -2.4240 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -0.9108 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6597 0.3200 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9292 2.2965 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 1.5748 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5388 -0.9211 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7246 -1.3079 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6780 -0.7313 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3701 -1.5272 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3505 0.4172 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7846 2.3392 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
5 14 1 0 0 0 0
5 36 1 0 0 0 0
6 16 1 0 0 0 0
6 37 1 0 0 0 0
7 17 1 0 0 0 0
7 38 1 0 0 0 0
8 19 1 0 0 0 0
8 39 1 0 0 0 0
9 20 1 0 0 0 0
9 41 1 0 0 0 0
10 21 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexanal
4.2 InChl
InChI=1S/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+/m0/s1
4.3 InChlKey
XOPPYWGGTZVUFP-DLWPFLMGSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=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
