3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
1.1203 -1.5230 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6042 -1.3156 1.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2866 1.7224 -0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 0.5437 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 -2.7385 0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8974 -1.2457 0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6302 1.5527 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 -2.2112 -3.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0814 -0.8898 0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7846 3.2437 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 -0.0855 2.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1291 -1.2233 -0.8382 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5573 -0.7204 -0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6678 0.6598 -1.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1415 -0.9044 0.3004 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8282 -0.4809 -2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 0.5426 -2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -0.7553 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 -0.7645 0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4984 -1.4947 0.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7123 -0.6727 0.7241 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6088 0.7702 0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2410 1.3651 0.5736 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2812 -0.8839 -3.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 -1.0605 1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2191 -0.5288 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 2.7635 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 2.9873 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 4.0737 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4697 -0.7258 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1557 -2.3063 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 -1.4105 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 0.8031 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 0.1872 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6336 1.2133 -3.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -0.7001 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 -1.7336 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8385 -0.7049 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 0.8018 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 1.4333 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 -0.8322 -2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3354 -0.2260 -3.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 -1.1750 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 2.7390 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8216 3.4569 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 3.1583 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7499 3.0272 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 -2.5482 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8079 -1.2476 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 1.5425 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8309 -2.4292 -4.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6880 3.9249 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5081 5.0623 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 4.0460 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 4.1300 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0509 -1.0515 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6913 0.3275 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7425 -1.3453 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 48 1 0 0 0 0
6 21 1 0 0 0 0
6 49 1 0 0 0 0
7 22 1 0 0 0 0
7 50 1 0 0 0 0
8 24 1 0 0 0 0
8 51 1 0 0 0 0
9 26 1 0 0 0 0
9 30 1 0 0 0 0
10 27 1 0 0 0 0
10 55 1 0 0 0 0
11 26 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 24 1 0 0 0 0
17 35 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 27 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,5S,7aS)-5-ethoxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C19H28O11/c1-3-27-10-4-8(5-20)12-13(10)9(17(25)26-2)7-28-18(12)30-19-16(24)15(23)14(22)11(6-21)29-19/h4,7,10-16,18-24H,3,5-6H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1
4.3 InChlKey
WGNXATPUZSSFNF-HOZAMIDDSA-N
4.4 Canonical SMILES
CCOC1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)CO
4.5 lsomeric SMILES
CCO[C@H]1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)CO
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
