3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 1 0 0 0 0 0999 V2000
3.4947 0.0175 1.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4696 -1.4978 0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3930 -3.3215 -0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 5.0578 1.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4802 5.7044 -1.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1059 -1.5851 -0.5064 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.2847 -3.0071 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2871 -1.1907 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -3.4194 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -0.7853 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2321 -2.0169 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1225 -3.1630 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8822 0.6856 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6694 -1.6050 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5556 -3.5977 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 1.1142 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 1.5921 -2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 -0.6092 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 -2.2402 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5934 -2.8282 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 2.4771 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6933 2.9551 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 3.3974 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5555 -0.2404 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7480 -1.8713 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3172 -0.8714 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 4.8182 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3708 -0.6317 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 -0.5594 3.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1077 0.7977 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 6.4243 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 -3.2621 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -3.6349 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 -0.1371 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 -1.3084 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4381 -2.9699 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8069 -4.4997 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0536 -1.0069 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7987 -0.9777 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 -3.0844 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9398 -1.9464 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -2.1033 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4442 -3.7180 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7751 -3.4692 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6806 -4.6635 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9432 0.4153 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8141 1.2600 -3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9842 -3.0181 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 2.7755 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6281 3.6553 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0055 0.5382 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3409 -2.3620 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3534 -0.5839 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2119 -0.7329 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4032 -0.9062 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 -0.2913 3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 -1.6491 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6757 -0.1481 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7856 1.4878 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2358 0.9097 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0762 1.0833 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 6.9980 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 6.8545 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 6.4509 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 29 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 20 2 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
17 22 2 0 0 0 0
17 47 1 0 0 0 0
18 24 2 0 0 0 0
19 25 1 0 0 0 0
19 48 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-methoxyphenyl)ethyl]amino]methyl]benzoate
4.2 InChl
InChI=1S/C25H33NO5/c1-4-31-24(27)11-7-8-17-26(18-16-21-9-5-6-10-23(21)29-2)19-20-12-14-22(15-13-20)25(28)30-3/h5-6,9-10,12-15H,4,7-8,11,16-19H2,1-3H3
4.3 InChlKey
OXYQMSQFHAWJSP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCCCN(CCC1=CC=CC=C1OC)CC2=CC=C(C=C2)C(=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
