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
0.1272 -1.2298 0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4094 0.5150 0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 -2.9784 -0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5766 -2.1078 0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0414 0.7229 -0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 -2.8570 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 -0.1279 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 0.2441 1.9980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 3.2378 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 3.9562 -0.2244 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1325 -0.7628 -0.8421 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1663 -0.7585 -0.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2352 -1.7682 0.0952 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6399 -1.2420 -0.1959 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2417 -1.8111 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 0.1832 0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0874 -1.9184 0.2948 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6601 1.0778 -0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6721 -0.5616 0.7206 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5888 0.5188 0.8559 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6918 0.5565 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 2.4735 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 1.6996 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9809 2.9380 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7193 -0.6563 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2229 -0.6580 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1264 -2.0087 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8611 -1.2852 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 -2.7949 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 -1.5671 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 0.1615 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 -2.3117 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6569 1.1867 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1827 -0.6900 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 1.4693 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 2.4383 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6711 2.9848 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 1.7053 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6326 -3.6473 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5304 -2.9730 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 0.7496 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6466 -2.9134 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3169 -0.8448 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 0.9585 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 2.7993 0.3389 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 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 16 1 0 0 0 0
5 41 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 19 1 0 0 0 0
7 43 1 0 0 0 0
8 20 1 0 0 0 0
8 44 1 0 0 0 0
9 22 1 0 0 0 0
9 45 1 0 0 0 0
10 24 3 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-[2,3,4-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
4.2 InChl
InChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1-
4.3 InChlKey
MRQYIJOEUFLPMV-KTAJNNJTSA-N
4.4 Canonical SMILES
C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C1C(C(C(/C(=C\C#N)/C1OC2C(C(C(C(O2)CO)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
