3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-0.3522 1.2458 -0.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 -0.9738 -1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 0.7674 -0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7886 4.2166 -0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 0.8722 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 4.7649 1.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 3.6016 0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 -1.1557 0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 -2.4462 2.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8190 -3.6588 0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 2.1734 -1.0573 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8727 3.2533 -0.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4350 3.9500 0.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5297 2.9337 0.7010 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0049 -0.6306 0.9072 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5450 0.0155 -0.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0547 -1.7542 1.3248 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8421 -2.7453 0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6242 1.8542 -0.3772 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4310 -1.9971 -1.0957 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8974 1.3853 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3494 -2.9272 -2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7044 -0.1695 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 -1.1703 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 -2.2418 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 -1.0175 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1813 -3.1724 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 -1.9480 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5366 -3.0255 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 2.6234 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 2.8281 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7669 4.6275 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3442 2.4856 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0772 0.1077 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 0.6971 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 -1.3308 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -3.3268 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9970 2.2836 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4384 -1.5477 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 2.0447 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 0.6216 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 -2.3553 -3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 -3.6966 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3128 -3.4159 -2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3983 4.6040 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 5.3902 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 2.9286 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 -1.6947 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 -3.1633 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 -4.3779 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0463 0.2408 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 -0.6724 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2055 -2.3648 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3945 -0.1809 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8447 -4.0111 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0246 -1.8335 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2552 -3.7498 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 45 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 13 1 0 0 0 0
6 46 1 0 0 0 0
7 14 1 0 0 0 0
7 47 1 0 0 0 0
8 15 1 0 0 0 0
8 48 1 0 0 0 0
9 17 1 0 0 0 0
9 49 1 0 0 0 0
10 18 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3/t9-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1
4.3 InChlKey
SMUMBCREXHTKFN-VZOUQOBNSA-N
4.4 Canonical 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@@H](O2)OCC3=CC=CC=C3)O)O)O)O)O)O
4.5 lsomeric SMILES
-
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
