3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
-1.9436 0.6933 -0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 0.6921 0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 2.6692 -1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 2.6702 1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 2.3536 -0.6706 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3235 2.3536 0.6731 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0122 3.6531 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 -1.3229 -0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2701 -1.3212 0.4486 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2830 0.2079 -0.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2850 0.2100 0.3084 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0168 0.6469 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0176 0.6523 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6856 -1.8954 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6929 -1.8901 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4360 0.0742 1.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4381 0.0831 -1.0286 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4093 -1.4531 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4153 -1.4444 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 1.9396 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7463 1.9392 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 -1.7545 -1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 -1.7560 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1257 0.4913 2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 0.5035 -2.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3589 -1.2218 -2.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -3.2745 -1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 -3.2764 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 -1.2228 2.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 2.1049 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2735 2.1018 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8165 4.2427 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 4.2448 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6754 -1.7314 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 -1.7301 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 0.6477 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 0.6507 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 0.3353 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0520 1.7426 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 0.3404 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0500 1.7481 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 -2.9900 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3010 -1.5726 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3076 -1.5666 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 -2.9847 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0162 0.4855 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0175 0.4948 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9112 -1.8959 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4337 -1.8447 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9182 -1.8873 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4406 -1.8335 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5698 -1.3449 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -1.3489 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1509 0.1079 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1731 1.5824 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5911 0.1095 3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5927 0.1214 -3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1712 1.5948 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1527 0.1227 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3669 -1.6331 -3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 -0.1316 -2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8322 -1.5168 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4334 -3.7664 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0298 -3.6796 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8181 -3.5637 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 -3.5682 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0416 -3.6814 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4456 -3.7661 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3740 -1.6317 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4159 -0.1325 2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 -1.5202 3.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-cyclopropane-1,2-dicarboxylate
4.2 InChl
InChI=1S/C25H42O4/c1-14(2)18-9-7-16(5)11-22(18)28-24(26)20-13-21(20)25(27)29-23-12-17(6)8-10-19(23)15(3)4/h14-23H,7-13H2,1-6H3/t16-,17-,18+,19+,20+,21+,22-,23-/m1/s1
4.3 InChlKey
OKUZYZZYXCUVKO-PKZPLIPCSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)C2CC2C(=O)OC3CC(CCC3C(C)C)C)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]2C[C@@H]2C(=O)O[C@@H]3C[C@@H](CC[C@H]3C(C)C)C)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
