3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
4.6883 1.7529 0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3186 -0.7017 2.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0632 0.6848 -0.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8389 0.4627 -0.6106 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 -0.2693 -0.2527 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2859 -0.5140 0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5282 -1.3048 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 -1.7150 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 -1.7083 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -0.4476 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1286 0.6879 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 -0.3119 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 0.5344 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 -1.0365 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3836 0.6626 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 -0.9084 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2823 -0.0589 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4085 2.9735 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7061 0.0740 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2272 1.2738 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5573 -0.9970 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5998 1.4029 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9299 -0.8681 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4512 0.3319 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 0.7449 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4487 -0.7286 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8964 -0.8978 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0185 -2.1872 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5728 -2.6338 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8331 -1.7132 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 -2.6818 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2503 -0.9637 -2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 1.1201 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0797 -1.6996 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 1.3152 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 -1.4671 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 3.7404 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3305 3.2935 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4562 2.8464 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 2.1446 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 -1.9598 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9951 2.3452 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5828 -1.7118 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4567 -0.3135 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2171 1.3323 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 24 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 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 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 19 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 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate
4.2 InChl
InChI=1S/C20H21NO3/c1-24-20(23)18-4-2-3-17(18)19(22)15-7-5-13(6-8-15)14-9-11-16(21)12-10-14/h5-12,17-18H,2-4,21H2,1H3/t17-,18-/m1/s1
4.3 InChlKey
XOERXLWVJMDHDW-QZTJIDSGSA-N
4.4 Canonical SMILES
COC(=O)C1CCCC1C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)N
4.5 lsomeric SMILES
COC(=O)[C@@H]1CCC[C@H]1C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)N
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
