3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
-0.2016 0.5755 -1.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3140 -0.2230 -1.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 -3.1383 1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -2.9225 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5525 -2.2942 0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6634 1.9289 -0.8749 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8522 0.9069 -0.0531 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7658 1.9642 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2233 -0.4444 -0.4379 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5399 2.7503 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8155 0.8111 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4215 1.9958 0.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1273 2.4819 -2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5421 -1.2154 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 3.0186 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9389 -0.1686 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 1.0248 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9420 -2.5092 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 2.3780 2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -0.2972 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2260 -1.2632 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -4.3915 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 -0.9688 -1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 1.2542 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2186 2.9626 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3376 1.7714 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0083 -1.0830 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 3.0319 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 3.6978 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2537 1.7998 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 0.5276 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7895 1.4500 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 2.3751 -2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 3.5407 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 1.9424 -2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 -1.4667 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7379 -0.6253 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 3.6192 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 3.7154 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 -0.1146 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4451 0.0643 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5874 -1.2032 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0410 1.4463 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 1.7515 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5540 3.1548 3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8804 1.7627 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 -0.7227 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 -4.7799 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -5.1070 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -4.2523 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6290 -0.3584 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -1.9109 -2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9562 -0.4546 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 9 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 18 2 0 0 0 0
5 21 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 0 0 0 0
17 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(3S,4S,6R)-4-ethyl-6-[(E,2S)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate
4.2 InChl
InChI=1S/C18H30O5/c1-6-14(9-8-13(3)19)11-18(4)12-15(7-2)16(22-23-18)10-17(20)21-5/h8-9,14-16H,6-7,10-12H2,1-5H3/b9-8+/t14-,15+,16+,18-/m1/s1
4.3 InChlKey
WEYWQMIIZQNRQV-WTFRRKHBSA-N
4.4 Canonical SMILES
CC[C@H]1C[C@@](OO[C@H]1CC(=O)OC)(C)C[C@H](CC)/C=C/C(=O)C
4.5 lsomeric SMILES
-
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
