3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-2.4360 -0.2369 -1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3997 0.8459 -1.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 0.6990 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 -2.3128 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6395 3.0765 -0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6850 2.0933 1.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5894 -0.7631 2.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0405 -1.4614 2.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2821 -0.0321 0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3829 2.0257 -0.7431 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6364 -2.9581 -1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7336 -0.4179 -1.1036 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7173 -1.0174 0.3045 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4276 1.9186 -0.2638 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7835 1.2503 1.0628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6825 0.9622 -1.1963 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4735 -0.0936 0.8200 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1361 -1.1295 0.8628 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6796 -0.9538 -0.1724 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8982 0.1863 0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3227 -0.1876 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 0.7364 -0.7147 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4266 -2.2301 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2492 -1.0885 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1151 -0.4081 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 2.2513 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 1.1324 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6037 1.4519 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 0.0740 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6830 -1.9516 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7172 -1.2489 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 0.9133 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 -1.1447 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 0.2734 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3046 0.1165 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3777 -1.9945 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -2.8565 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 -2.8634 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 3.4782 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 2.2203 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0919 -0.1816 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 -2.2928 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6172 -0.6807 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1820 2.4816 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1308 -3.7635 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 20 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 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 20 1 0 0 0 0
18 30 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 22 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
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
4.2 InChl
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1
4.3 InChlKey
DLRVVLDZNNYCBX-RTPHMHGBSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)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
