3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 0 0 0 0 0 0999 V2000
0.3968 2.1250 2.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8561 0.9921 1.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 -2.7759 2.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5395 -2.6074 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2732 -2.4779 -0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 1.7845 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0899 1.1425 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 1.9959 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6719 2.6236 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 1.3600 -3.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9470 1.8327 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 1.6165 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5138 0.0594 -2.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 0.7434 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 1.4296 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6099 1.4995 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0422 -0.6195 1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4955 1.2790 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3143 0.3601 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6515 0.6933 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 0.7633 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 0.0629 -2.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 -1.1473 -2.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 -0.9112 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 0.4517 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -1.4467 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5807 -0.4259 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5243 -1.1402 -2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 -2.3503 -2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6345 -1.7981 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8300 -2.3469 -2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3637 -1.9252 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 2.3940 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 -3.2364 2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 0.9216 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 0.1715 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9576 2.2490 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 2.9548 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 3.4069 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5523 3.1393 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5097 2.0714 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 1.1980 -3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 1.6873 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 1.8059 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 -0.9743 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5622 2.3478 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0471 0.3855 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2993 0.5083 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 0.9968 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7662 -1.1651 -3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1266 -0.1941 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2276 -0.1426 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5765 -1.1371 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9367 -3.2898 -2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 -1.8614 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4892 -1.4295 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 -2.8089 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 -3.2833 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5131 2.9765 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 2.6576 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9981 2.6506 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 -3.1029 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 -2.7847 3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -4.3140 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3987 -3.5776 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 25 1 0 0 0 0
2 33 1 0 0 0 0
3 26 1 0 0 0 0
3 34 1 0 0 0 0
4 32 1 0 0 0 0
4 65 1 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 13 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 22 2 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 43 1 0 0 0 0
16 21 2 0 0 0 0
16 44 1 0 0 0 0
17 26 1 0 0 0 0
17 45 1 0 0 0 0
18 25 2 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 28 1 0 0 0 0
22 49 1 0 0 0 0
23 29 2 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
24 30 1 0 0 0 0
27 32 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 31 2 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid
4.2 InChl
InChI=1S/C28H31NO5/c1-20-25(33-2)17-24(18-26(20)34-3)28(32)29(15-7-10-21-8-5-4-6-9-21)19-23-13-11-22(12-14-23)16-27(30)31/h4-6,8-9,11-14,17-18H,7,10,15-16,19H2,1-3H3,(H,30,31)
4.3 InChlKey
WGABOZPQOOZAOI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1OC)C(=O)N(CCCC2=CC=CC=C2)CC3=CC=C(C=C3)CC(=O)O)OC
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
