3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-1.3449 0.5524 1.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7508 -1.5746 1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7294 0.0004 -1.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 -1.8439 1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 2.4860 -0.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4625 -0.1205 -1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0711 0.5374 0.9679 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8772 -1.1137 0.0332 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5241 -0.8911 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5066 1.5147 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 0.1257 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5944 1.0063 2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 1.3072 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 -2.2368 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5020 0.2903 0.0884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9999 0.1991 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 -0.7138 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9429 1.7201 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 -2.1559 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6129 0.9109 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 0.3539 3.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2370 2.0169 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 1.0174 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 2.1507 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3452 -3.1583 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 -2.4975 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 -1.9543 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 0.0524 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3320 -0.6117 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0771 -0.4960 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 -2.4438 1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7231 1.9949 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 1.8396 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 2.4343 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 -2.3481 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 -2.4061 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4656 -2.8373 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6350 0.5923 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 0.9136 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 1.9238 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 9 2 0 0 0 0
5 10 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
10 13 1 0 0 0 0
11 13 2 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,5R)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2S)-2-methylbutanoate
4.2 InChl
InChI=1S/C14H20O6/c1-6-8(2)11(16)20-14(4)9(15)7-10(19-5)13(3,18)12(14)17/h7-8,18H,6H2,1-5H3/t8-,13+,14+/m0/s1
4.3 InChlKey
DWJRXSZPSOQYDZ-MCCGJVOXSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1(C(=O)C=C(C(C1=O)(C)O)OC)C
4.5 lsomeric SMILES
CC[C@H](C)C(=O)O[C@@]1(C(=O)C=C([C@@](C1=O)(C)O)OC)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
