3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-2.1915 -0.8058 -0.3134 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -2.0983 1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5581 0.6477 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 1.5967 -0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0770 0.2394 0.0811 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4473 2.7394 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4082 1.1642 -0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4312 0.0212 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7950 2.5133 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 1.8386 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7333 0.9415 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 3.1313 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 1.8802 1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2170 -1.9345 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2294 0.5740 -0.4438 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6494 1.2939 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 -2.9658 -0.0984 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3433 2.6501 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1834 -0.9352 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7914 2.3345 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6411 1.1237 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 -2.4340 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7880 -1.4579 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 -4.2741 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 -2.0883 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 -2.2917 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 -1.6003 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -1.8036 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2502 1.5777 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 0.2111 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 3.6977 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6471 2.8478 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6138 1.1772 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 -0.0842 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8615 -0.9331 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4786 3.3271 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 2.5606 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 1.0184 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5938 0.9181 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4430 1.7422 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1876 -0.0076 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0150 4.0262 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 3.1976 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4377 3.1651 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 2.0199 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 2.7144 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7719 0.9491 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7257 0.9204 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8956 0.7700 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5618 1.4019 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 -3.1867 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 3.1647 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 3.2943 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 -1.3956 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 -1.2666 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3666 2.0556 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2696 3.1597 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0948 -4.1381 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 -5.0307 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3639 -4.6758 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3535 -2.1880 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 -2.5557 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 -1.3423 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6135 -1.6949 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 8 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 31 1 0 0 0 0
6 32 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 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
26 28 2 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
4.2 InChl
InChI=1S/C25H36O3/c1-16(2)22-13-8-17(3)14-24(22)28-25(27)18(4)20-11-9-19(10-12-20)15-21-6-5-7-23(21)26/h9-12,16-18,21-22,24H,5-8,13-15H2,1-4H3/t17-,18?,21?,22+,24-/m1/s1
4.3 InChlKey
MNUZBJYKHVLXNM-NGSYBMAUSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)C(C)C2=CC=C(C=C2)CC3CCCC3=O)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(C)C2=CC=C(C=C2)CC3CCCC3=O)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
