3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
0.0766 -2.8574 -1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 -1.9381 -0.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7819 -1.0206 -2.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 2.2831 -0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5652 0.8636 -1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 -1.7737 -0.6969 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6299 0.1439 0.0208 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8140 0.6725 -0.6486 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4641 -1.2471 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 -0.7275 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6362 1.1375 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4423 -2.2863 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 1.6696 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0454 0.6306 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7790 0.8585 1.2480 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2891 0.6156 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9309 -2.4685 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1123 1.5759 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 2.2843 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6136 -0.8015 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 -1.9101 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7320 2.2103 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 -0.9882 2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3076 -2.1346 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1879 2.0723 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 3.1356 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3723 0.0625 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 0.6163 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 -1.6213 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 -3.2635 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 1.4947 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3290 2.7029 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3904 0.1497 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7738 0.7939 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 1.3248 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7998 -3.2754 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 -3.1528 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 0.9090 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 3.0199 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9953 2.4851 2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4261 2.4492 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 -0.9988 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6978 -0.9548 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1671 -1.5410 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 -1.1115 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 -1.1739 3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 0.0543 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -1.1831 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5925 -2.7925 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6521 -2.5978 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3044 1.6728 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7020 1.3935 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6866 3.0452 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 4.1653 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 2.8572 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8812 3.1242 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 36 1 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 14 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4S,6R)-2-hydroxy-4-[(2R)-2-methylbutanoyl]-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
4.2 InChl
InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14-16,26H,7,9,11H2,1-6H3/t14-,15-,16+,21-/m1/s1
4.3 InChlKey
CFRJFTPTDARZKT-YUWJWYLASA-N
4.4 Canonical SMILES
CC[C@@H](C)C(=O)[C@H]1C(=O)[C@H](C(=O)[C@@](C1=O)(CC=C(C)C)O)CC=C(C)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
