3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
3.0516 3.5470 -3.0361 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -0.6973 0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7712 -0.0227 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 -1.5781 -0.4895 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 -3.3225 0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 -3.0160 -1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5997 0.2291 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2466 0.9225 0.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5663 2.2263 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 -0.1943 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 2.6078 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 0.5085 0.7785 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9574 1.4629 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1744 1.5758 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5041 -0.5429 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 2.0170 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 2.1216 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7600 -0.7562 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5701 -1.3981 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0612 3.0040 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 3.1084 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8617 -2.1606 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3360 -0.8140 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0862 -0.0133 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 3.5499 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7996 -2.6575 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2142 -4.5486 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 -5.1587 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4279 1.0878 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0425 3.0589 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 2.1119 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 -1.1027 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0552 -0.4531 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 3.4990 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2251 2.8643 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 0.3213 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 1.2618 2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 1.7438 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 1.5867 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0972 1.7881 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -0.7942 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 -1.6798 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 3.5332 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 -2.8407 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8688 -2.1247 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7901 -2.6457 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9911 0.1671 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 -1.5299 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1816 -1.1141 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0013 1.0112 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3689 0.0711 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8974 -0.5158 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6690 4.3194 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 -4.3476 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 -5.2397 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7034 -6.0999 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1931 -5.3488 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2657 -4.4714 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 26 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 15 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 11 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 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 26 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 25 2 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 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-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C21H30ClNO5/c1-5-26-18(24)14-27-19(15-8-6-10-17(22)12-15)16-9-7-11-23(13-16)20(25)28-21(2,3)4/h6,8,10,12,16,19H,5,7,9,11,13-14H2,1-4H3/t16-,19+/m1/s1
4.3 InChlKey
LCEBXWZIFJGFHT-APWZRJJASA-N
4.4 Canonical SMILES
CCOC(=O)COC(C1CCCN(C1)C(=O)OC(C)(C)C)C2=CC(=CC=C2)Cl
4.5 lsomeric SMILES
CCOC(=O)CO[C@H]([C@@H]1CCCN(C1)C(=O)OC(C)(C)C)C2=CC(=CC=C2)Cl
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
