3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 0 0 0 0 0 0999 V2000
4.8944 -0.7469 1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6312 -3.0816 -0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 2.4240 -1.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 3.1217 -0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 1.9555 0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 0.8623 0.0619 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2381 -0.4883 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0920 -1.0928 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3839 -1.4851 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 -0.1210 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5126 -0.8986 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 -0.3489 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9554 0.6392 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3481 1.9885 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 0.4569 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 -1.2490 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3686 0.9499 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 -0.8447 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0619 1.3542 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1763 -0.2268 1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2911 0.2702 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0808 -1.8583 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7410 -1.4801 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8559 -0.9832 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 2.1762 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7274 2.1110 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9546 -3.4041 -1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6065 0.4149 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8700 -0.1825 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -1.3867 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7371 -2.0153 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7738 -1.7763 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0162 -2.3961 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5940 0.1468 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2562 0.7828 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3219 -1.6275 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9245 -0.0017 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1622 -0.6285 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 2.7218 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 2.3513 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 -2.2637 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 1.6863 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4440 -1.5545 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9389 2.3787 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9136 0.0567 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1226 0.9443 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3908 1.7524 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 0.1544 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 -2.1579 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0961 -1.2125 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0599 -3.4371 -2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7212 -2.7327 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3819 -4.4123 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
5 47 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
6 48 1 0 0 0 0
7 8 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 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 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 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-methoxyphenyl)methyl]-N'-(4-pentoxyphenyl)oxamide
4.2 InChl
InChI=1S/C21H26N2O4/c1-3-4-5-14-27-19-12-8-17(9-13-19)23-21(25)20(24)22-15-16-6-10-18(26-2)11-7-16/h6-13H,3-5,14-15H2,1-2H3,(H,22,24)(H,23,25)
4.3 InChlKey
QKFVPHRVVOBIAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCOC1=CC=C(C=C1)NC(=O)C(=O)NCC2=CC=C(C=C2)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
