3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
-2.2997 3.1420 0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5256 -1.7491 1.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 1.7644 -0.8848 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5880 -2.3188 -0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -2.8299 -2.2847 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 -0.0762 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 0.4089 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1122 -1.5926 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 1.9215 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 -2.4323 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2677 2.3571 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6223 -2.1114 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 1.9364 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7969 -2.1258 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 -2.3771 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 1.2693 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5317 2.7726 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2269 -1.6777 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8727 2.2749 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5443 1.4387 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8663 2.9418 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -2.1802 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5867 -1.4806 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -1.7319 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 2.4559 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7851 0.4190 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0494 0.2294 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0509 -1.8764 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 -1.8383 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9450 -0.1138 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6774 0.1543 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 2.4496 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5107 2.2363 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9460 -2.3104 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1756 -3.4936 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 1.1546 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8463 -2.6459 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9675 0.6204 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1903 3.3200 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 -1.4538 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3205 0.9237 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 3.5966 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 -2.3701 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9230 -1.1283 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 -1.5757 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7252 3.3216 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3940 2.6095 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8953 1.5712 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -2.9823 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 -3.0036 -2.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 15 1 0 0 0 0
5 49 1 0 0 0 0
5 50 1 0 0 0 0
6 7 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 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 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 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 22 2 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(2-aminophenyl)-N-(4-methylphenyl)heptanediamide
4.2 InChl
InChI=1S/C20H25N3O2/c1-15-11-13-16(14-12-15)22-19(24)9-3-2-4-10-20(25)23-18-8-6-5-7-17(18)21/h5-8,11-14H,2-4,9-10,21H2,1H3,(H,22,24)(H,23,25)
4.3 InChlKey
WTKBRPXPNAKVEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)CCCCCC(=O)NC2=CC=CC=C2N
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
