3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-1.2895 0.5494 0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 -0.3619 0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3196 -2.9478 0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3826 -2.9525 0.7005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -0.9633 -0.8893 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8282 1.9736 -1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 2.4313 0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5423 -2.0353 0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2009 -1.7902 0.8301 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3402 -0.7391 -0.0061 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4607 -0.6102 0.1999 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4684 0.3701 -0.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7888 0.1542 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7295 -0.7009 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9461 1.5362 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 1.6949 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5786 -2.1828 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9506 2.4682 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 -0.1743 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 2.0630 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9847 1.2077 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 -2.8530 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7398 -2.8395 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5711 3.3570 1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 3.3452 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -2.5138 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3455 -1.6226 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7607 -0.4456 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 -0.8551 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1875 0.1926 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7090 -2.4285 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 1.9161 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4482 -2.5601 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 -3.1740 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0799 -1.2176 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5733 -0.8196 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1881 3.1355 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.6178 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 -2.4145 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 -3.9239 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 -2.7473 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 -2.3847 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5505 -3.9092 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6925 -2.7390 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7988 3.9616 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0563 2.7462 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 4.0435 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 2.7344 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 3.9286 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 4.0525 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2853 2.8403 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 33 1 0 0 0 0
4 9 1 0 0 0 0
4 34 1 0 0 0 0
5 10 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 51 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 31 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1
4.3 InChlKey
JZSJIASBMOIIKI-RUKPJNHUSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O
4.5 lsomeric SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=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
