3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
1.9573 0.9140 -0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3669 -0.5838 -1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 -2.0266 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1942 0.4420 1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 -2.7386 -0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 3.4354 0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 -2.4882 0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 1.9899 -1.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 -1.2270 0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1892 0.2350 0.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5031 -1.4456 -0.3828 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0080 1.1686 0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4256 -0.4033 -0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4028 2.6353 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -0.2560 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 -1.2187 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 1.0406 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 -0.8848 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 1.3743 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 0.4117 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7968 0.7597 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 -3.4245 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 2.1096 -2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8002 -0.1117 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1655 0.2926 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -1.5604 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6375 0.4636 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 -1.4278 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 1.0191 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 -0.5465 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 2.8528 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 2.9088 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9880 -1.7657 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8023 0.2550 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 -2.7714 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 4.3635 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 -1.6562 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 2.3886 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 1.8223 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 -3.5550 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 -3.0959 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0518 -4.3858 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4105 1.1739 -3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 2.3833 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 2.9004 -3.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 -1.1799 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3913 -0.1741 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2589 1.3769 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9131 -0.0388 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 33 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 11 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 16 1 0 0 0 0
7 22 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C17H24O8/c1-4-5-9-6-10(22-2)16(11(7-9)23-3)25-17-15(21)14(20)13(19)12(8-18)24-17/h4-7,12-15,17-21H,8H2,1-3H3/b5-4+/t12-,13-,14+,15-,17+/m1/s1
4.3 InChlKey
ZDLGCAQIENQSSF-QIQYSRIJSA-N
4.4 Canonical SMILES
CC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC
4.5 lsomeric SMILES
C/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
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
