3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.1999 -0.6477 -1.6412 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -1.8199 0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1468 -0.5431 0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 -1.9696 -1.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0563 0.5655 -0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 0.3176 1.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7608 -0.5887 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9533 -0.2057 -1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 0.1498 -0.4291 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6328 0.2525 0.0327 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5911 1.5322 -0.8725 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8593 1.3810 1.0737 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2078 -0.4915 0.6273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8438 2.6202 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0928 1.4051 -1.2576 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2205 -1.0852 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3165 2.7146 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 -2.4773 -0.1846 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7271 -2.3506 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 0.7316 -0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3371 1.5574 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 2.7365 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -3.9461 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9751 0.3642 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3464 0.2098 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4339 -0.1063 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7710 -0.3062 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2199 0.5095 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 1.8353 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 1.1280 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2163 0.0745 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5298 3.5983 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 2.4345 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 0.7480 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3138 -1.0553 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0140 -1.1906 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 3.4928 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 3.0380 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1649 -3.1981 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1283 -2.3929 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6880 1.3585 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9511 1.7314 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4695 2.4112 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 0.6775 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6840 3.4058 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0987 3.2468 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 2.5745 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6898 -4.0391 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -4.5145 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 -4.4096 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2899 -0.5979 -0.9294 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5871 1.1424 -0.7135 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1816 -1.0224 1.3758 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5243 0.7159 1.5485 H 1 0 0 0 0 0 0 0 0 0 0 0
8.6266 -0.7064 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 18 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 24 2 0 0 0 0
7 27 1 0 0 0 0
7 55 1 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
M ISO 4 51 2 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,3,3-tetradeuterio-4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
4.2 InChl
InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1/i6D2,7D2
4.3 InChlKey
FIHJKUPKCHIPAT-SIUCRFQGSA-N
4.4 Canonical SMILES
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C
4.5 lsomeric SMILES
[2H]C([2H])(C(=O)O)C([2H])([2H])C(=O)O[C@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C
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
