3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-0.2512 -0.7322 -1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 -3.6564 0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0148 -3.1554 0.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 -1.2755 0.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0885 0.2842 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -1.1323 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 0.6709 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 -0.8921 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 -1.2836 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6332 0.5179 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5132 0.3966 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 -0.9592 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7683 1.7965 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5279 0.0562 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 -1.3802 0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1838 -0.4032 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 -2.8017 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 1.0150 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 1.8844 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 1.4553 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0958 3.1946 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0494 2.7654 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0510 3.6350 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9691 0.9836 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 -1.3787 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0069 -1.8703 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2100 0.0502 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 1.7147 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4616 -1.6076 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2125 -2.3199 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2575 -0.6607 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 1.2596 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9427 0.7486 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6570 -0.3162 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4895 2.5727 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8304 1.9305 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2263 1.9733 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3474 0.6327 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5184 -1.0085 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5460 0.2815 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 -1.4720 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5333 -1.1775 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 -0.4269 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2366 -0.7128 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 1.5555 1.5751 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8736 0.7865 -0.8493 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3035 -4.5592 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3189 3.8718 0.7229 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7926 3.1082 -1.6887 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0174 4.6550 -0.9072 H 1 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 17 1 0 0 0 0
2 47 1 0 0 0 0
3 17 2 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 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 24 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
M ISO 5 45 2 46 2 48 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-(2,3,4,5,6-pentadeuteriophenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
4.2 InChl
InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15?,16?,17-/m1/s1/i3D,4D,5D,6D,7D
4.3 InChlKey
OELFLUMRDSZNSF-ZBRYERADSA-N
4.4 Canonical SMILES
CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@H](C(=O)O)NC(=O)C2CCC(CC2)C(C)C)[2H])[2H]
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
