3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.3230 0.4315 -0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 -0.8834 0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1453 0.4970 -0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5798 -2.0066 1.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1961 0.6199 1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8857 0.2446 2.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 -1.8669 -2.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 -1.6990 -0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 1.8798 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 3.2388 -0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2505 -0.8662 -0.3173 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5964 -1.0299 0.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8255 0.3683 0.9148 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3180 1.2155 -0.2466 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0734 -0.7330 0.0405 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1475 -0.7598 1.1335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9941 -1.9346 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 -0.5295 0.5415 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5701 0.6500 -0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7031 2.5295 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3774 0.6339 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4059 -1.2832 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2666 0.5436 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 1.4184 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 -1.5808 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 -1.7269 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 -2.9426 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 -1.7599 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2626 -0.3602 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4930 0.6246 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 2.3668 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 3.1495 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3196 1.5744 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4621 -0.1825 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4378 -1.9703 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4901 -0.0077 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 0.1644 2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 -2.3936 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 -1.5560 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 2.6021 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6057 2.6755 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
5 13 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 18 1 0 0 0 0
8 39 1 0 0 0 0
9 19 1 0 0 0 0
9 40 1 0 0 0 0
10 20 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C11H20O10/c12-1-5-7(16)9(18)11(3-13,20-5)21-10-8(17)6(15)4(14)2-19-10/h4-10,12-18H,1-3H2/t4-,5-,6+,7-,8-,9+,10-,11+/m1/s1
4.3 InChlKey
DRYHSZUFKNRFCT-ZHFBNFJVSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)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
