3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-0.4785 -0.7282 0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 2.6288 0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9022 -1.8900 1.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 0.9815 1.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 -0.8306 -0.4418 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8692 0.6944 -0.6029 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1334 -1.4488 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 1.1152 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 -1.0333 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3683 0.4833 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 -1.2242 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 1.4182 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6066 -1.0314 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 -0.4208 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 0.8713 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 -1.1521 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3515 1.4392 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7343 -0.5841 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1142 0.7116 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 -1.2739 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 1.0280 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0524 -2.5435 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -1.1802 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 2.2065 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8231 0.8134 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0926 -1.4667 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2135 -1.4407 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6913 0.9053 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1429 0.7393 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 -0.6330 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7241 -2.1193 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4080 3.1165 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 1.4480 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3035 -2.1612 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 2.4484 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3281 -1.1503 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0038 1.1539 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R)-2-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C15H18O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)/t12-,13+/m0/s1
4.3 InChlKey
HTICJOPDXYGIBI-QWHCGFSZSA-N
4.4 Canonical SMILES
C1CCC(C(C1)C(=O)O)C(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
C1CC[C@H]([C@H](C1)C(=O)O)C(=O)OCC2=CC=CC=C2
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
