3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.1615 -0.5275 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0788 1.4502 0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 1.1127 0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6437 -1.2952 -1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 2.8525 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 -2.9631 -1.3957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 0.1517 2.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8215 -0.6955 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 0.7862 -0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5753 -0.7360 -0.2586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4692 1.4470 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2403 -1.1488 -0.8829 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1932 0.8945 -0.2794 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0264 -2.6575 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1632 1.0650 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0331 0.4142 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5465 1.3301 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 0.0256 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8099 0.9412 -1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6850 0.2889 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 -1.2167 2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0027 -0.1154 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5771 -1.4042 3.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9212 1.1783 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 -1.1261 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 1.3144 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1887 -0.8484 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 1.1965 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0071 -3.0113 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8023 -3.2029 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6221 0.6677 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 -0.9606 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 2.9913 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0925 -2.4696 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 1.8540 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 -0.4744 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 1.1574 -2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6252 -1.4818 2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4268 -1.8738 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2526 0.1208 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 -2.4428 3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4066 -1.1277 3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 -0.7559 4.4690 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 31 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 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
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
4.2 InChl
InChI=1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
SWESETWDPGZBCR-UXXRCYHCSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C=O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
CCOC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
