3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
0.8635 0.3472 1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 -0.1980 2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5551 2.2973 0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2142 1.1820 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3154 2.3096 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9166 -1.2861 0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7631 -2.5644 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5249 -1.2218 -0.4515 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8927 -3.8375 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 -2.5750 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 -3.7516 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6915 0.0295 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 -2.5182 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9351 -2.7151 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5848 -0.7207 -1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3521 -0.2503 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 -0.0710 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 0.2382 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 1.0346 0.6035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5397 0.9545 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 1.2438 1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9674 1.1249 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4154 1.5046 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 0.9402 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3217 2.8258 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7892 1.5248 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 4.1525 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7426 -1.3956 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4473 -4.7165 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 -4.0224 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5227 -2.7576 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1931 -2.5819 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2549 -3.6703 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 -4.6788 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 0.0638 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0443 0.9108 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 -1.6739 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9995 -3.4204 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6636 -2.4951 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7384 -1.9946 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5947 -2.6620 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4037 -3.7013 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 -0.9052 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3940 0.3570 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 -1.2126 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3267 -1.0242 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 0.2625 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4605 0.4347 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5186 0.6483 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 1.9275 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4767 1.8347 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2672 0.2901 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8240 1.7977 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8169 1.7377 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2744 0.6519 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5676 1.7507 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 4.8471 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3845 4.5638 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 4.0254 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 2 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-4-[(1S,2S)-2-[3-(furan-3-yl)propanoyl]-2,6,6-trimethylcyclohexyl]-3-oxobutan-2-yl] acetate
4.2 InChl
InChI=1S/C22H32O5/c1-15(27-16(2)23)18(24)13-19-21(3,4)10-6-11-22(19,5)20(25)8-7-17-9-12-26-14-17/h9,12,14-15,19H,6-8,10-11,13H2,1-5H3/t15-,19+,22+/m1/s1
4.3 InChlKey
KMEPKEFHJNCARE-MPHOGZCYSA-N
4.4 Canonical SMILES
CC(C(=O)CC1C(CCCC1(C)C(=O)CCC2=COC=C2)(C)C)OC(=O)C
4.5 lsomeric SMILES
C[C@H](C(=O)C[C@@H]1[C@@](CCCC1(C)C)(C)C(=O)CCC2=COC=C2)OC(=O)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
