3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
4.5850 1.5938 -3.2536 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 -1.2263 0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 1.6602 0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 -0.4310 -0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4080 -4.1836 0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 -3.1135 -1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 1.2230 0.8455 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7684 -3.9482 0.6878 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 0.9608 0.5543 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8086 2.3947 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6740 0.3530 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 0.0923 0.9071 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4251 3.2504 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 2.5998 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1073 0.6485 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 0.7226 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 -2.1768 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2376 0.8420 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 0.9700 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1463 1.2261 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 -3.5612 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 1.3569 -1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3499 1.4848 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7426 0.0701 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 2.4120 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7975 0.7816 -1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 1.6785 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 -3.6930 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5123 -3.9874 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4919 1.0041 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6726 2.8787 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 2.3823 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -0.6390 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6101 0.2316 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 0.0513 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 4.2462 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5242 3.3833 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 3.2041 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6549 2.5535 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -1.9484 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1205 -2.1601 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 0.5811 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0769 0.8249 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 -3.5824 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 -4.3056 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1722 1.7350 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7891 -0.0921 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7177 0.2834 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2476 -0.8927 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0557 2.1573 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3227 2.7631 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6624 3.2600 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7048 0.7099 -2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3203 -0.1993 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 1.5009 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4103 2.0804 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 -4.4316 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -4.2496 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4075 -4.6459 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 -2.9432 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 16 2 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 21 1 0 0 0 0
8 28 1 0 0 0 0
8 57 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 14 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
15 18 2 0 0 0 0
15 19 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 27 2 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C21H31ClN2O5/c1-21(2,3)29-20(26)24-11-6-8-16(14-24)18(15-7-5-9-17(22)13-15)28-12-10-23-19(25)27-4/h5,7,9,13,16,18H,6,8,10-12,14H2,1-4H3,(H,23,25)/t16-,18+/m1/s1
4.3 InChlKey
CEMFUCYZRBNMRO-AEFFLSMTSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C(C2=CC(=CC=C2)Cl)OCCNC(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H](C1)[C@H](C2=CC(=CC=C2)Cl)OCCNC(=O)OC
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
