3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-0.7105 0.5028 1.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3312 0.6824 1.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -0.0859 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 1.3007 -0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 0.9869 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1057 1.4323 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1322 1.4999 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 1.1391 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2419 1.1401 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 1.7252 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6478 -0.5227 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5522 -1.0301 1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5753 -1.3812 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 -2.4003 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -2.7514 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6673 0.7132 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3108 -3.2608 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8152 0.3036 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0931 0.3088 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 -0.0725 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1570 -0.0783 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 -0.4596 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9204 -0.4625 -1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5926 2.0637 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8892 -1.2935 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 2.5192 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 0.9900 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3307 1.0840 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0980 2.5921 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7278 0.1682 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0296 1.8957 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 1.8502 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6442 0.1449 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 2.8058 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 1.5882 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 1.5245 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 -0.3792 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 -1.0433 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -2.7970 2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 -3.4221 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 -4.3275 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 -0.1134 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 -0.7658 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 -0.7663 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 2.2112 2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 2.6847 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 2.3671 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9171 -1.1387 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2699 -1.5496 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 -2.1134 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 36 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 11 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 38 1 0 0 0 0
14 17 2 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
17 41 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
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dimethoxy-N-[(1-phenylcyclopentyl)methyl]benzamide
4.2 InChl
InChI=1S/C21H25NO3/c1-24-18-12-8-11-17(19(18)25-2)20(23)22-15-21(13-6-7-14-21)16-9-4-3-5-10-16/h3-5,8-12H,6-7,13-15H2,1-2H3,(H,22,23)
4.3 InChlKey
LQRGRWALPYMTKI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1OC)C(=O)NCC2(CCCC2)C3=CC=CC=C3
4.5 lsomeric SMILES
-
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
