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
3.0227 3.2473 0.0902 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 -1.7608 0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6835 -0.1805 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5935 1.8029 -0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2542 1.1707 0.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0283 -1.5219 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 -4.4284 -0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 4.2729 -0.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 3.1727 1.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3141 3.6322 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9276 0.4171 0.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 0.2577 -0.1341 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9422 0.6035 0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7408 -1.1564 0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7030 -2.1608 -0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0041 -0.5089 -0.3136 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9530 -3.5596 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2937 -0.8818 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6769 -0.4759 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 -1.2090 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1512 -0.7764 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7855 -1.4464 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7860 0.2947 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0546 -1.0455 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0552 0.6957 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6895 0.0256 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5189 1.5193 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6273 0.3801 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 0.7480 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7897 -1.1769 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 -2.2238 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 -0.5660 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -3.9417 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8821 -3.5640 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0589 1.1033 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9921 -1.5189 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 -0.6326 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 -1.9617 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7554 -0.6754 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7919 0.6109 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 -2.2933 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6783 -1.0298 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1290 -5.3109 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 5.2141 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 -2.2810 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 0.8252 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5435 -1.5709 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4902 1.5352 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9366 2.4370 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6914 1.2896 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5002 1.6936 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 17 1 0 0 0 0
7 43 1 0 0 0 0
8 44 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate
4.2 InChl
InChI=1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22)/t12-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
NFHUINPPHVBFGH-IBEHDNSVSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=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
