3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
0.1849 -0.5204 -0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 0.7792 -2.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 -1.8081 1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 -0.0658 1.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9594 -0.7562 0.4545 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0995 0.0835 -0.5043 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4632 -0.0778 -1.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8594 0.3171 0.3294 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3200 1.1281 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9208 1.5151 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 -0.0665 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 2.1983 0.2759 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1135 1.3605 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1901 -2.1674 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 0.1168 -1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0540 3.6070 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8362 -0.5156 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9403 -3.0188 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9526 -2.1091 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4113 -0.8508 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 0.1464 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9501 -0.9348 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 0.7889 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 2.1108 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3587 1.0656 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3552 2.1273 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 1.5003 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 -0.6104 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 -0.0028 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 2.2870 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 1.8289 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 1.3306 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2201 -2.6473 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5144 3.5854 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4762 4.2169 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0142 4.1067 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 -2.7334 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9288 -4.0695 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 -2.9673 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9659 -1.7107 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0710 -3.1301 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4241 -1.5618 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0967 -2.3570 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylcyclopropane-1-carboxylic acid
4.2 InChl
InChI=1S/C15H24O4/c1-8(2)10-5-4-9(3)6-13(10)19-15(18)12-7-11(12)14(16)17/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11+,12+,13-/m1/s1
4.3 InChlKey
ZJAOAVRRNBJCLX-QNWJLWSRSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)C2CC2C(=O)O)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(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
