3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
8.2211 1.8052 -0.2837 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.7926 2.3387 0.1511 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2802 1.4406 -1.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2548 -1.8367 -0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 2.1773 1.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4164 -1.5602 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 -1.0564 0.5325 N 0 0 2 0 0 0 0 0 0 0 0 0
2.0424 0.6452 0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 -1.1676 -0.9184 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7287 1.1589 0.6075 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2602 0.9530 -0.5459 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1798 0.5059 1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 -0.5194 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 -0.9476 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 -2.4458 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9545 -2.5044 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 1.2086 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0501 -1.7590 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 2.8587 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4731 0.5813 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 -0.7757 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6214 1.3672 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1361 -0.7958 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7292 -1.3467 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8234 0.7961 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8774 -0.5609 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1979 -0.0870 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9717 -0.4459 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 -2.9356 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0949 0.9723 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8687 0.6132 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9303 1.3224 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8425 2.2305 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1871 1.5015 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 1.0795 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 0.5380 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3751 -0.5701 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 -1.1058 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 -1.3115 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6324 -1.5712 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8635 -3.0365 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 -2.9290 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 -0.1578 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 -2.1226 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2550 -3.5539 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2105 -2.2145 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 -0.7146 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7909 3.2257 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 3.1627 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 3.3150 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5826 2.4270 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8325 -2.3949 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5864 -0.3447 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9278 -0.9946 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9221 -0.6120 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1023 -2.1530 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 -3.4054 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 -3.4514 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8384 -3.0606 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1483 1.5209 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5194 0.8859 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 32 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 17 2 0 0 0 0
6 21 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 43 1 0 0 0 0
9 26 1 0 0 0 0
9 55 1 0 0 0 0
9 56 1 0 0 0 0
10 11 1 0 0 0 0
10 12 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
12 14 1 0 0 0 0
12 35 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 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 26 2 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
28 31 2 0 0 0 0
28 54 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
4.2 InChl
InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1
4.3 InChlKey
DCSUBABJRXZOMT-IRLDBZIGSA-N
4.4 Canonical SMILES
COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F
4.5 lsomeric SMILES
CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F
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
