3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
0.8186 1.6648 0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0862 0.9900 0.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0054 0.0438 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 -0.5648 0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8830 -0.6900 -0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 -0.1234 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5309 -1.1677 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7732 0.3709 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 -0.4246 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9850 -0.9903 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2405 1.6280 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 0.5084 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9146 0.1935 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 0.9998 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1985 -0.8962 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 -0.3931 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 0.7032 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 -1.1926 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0315 -0.0091 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2899 -0.6506 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 -0.9184 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1680 0.7950 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0172 -1.3837 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4274 -2.0474 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8145 0.5911 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 -0.4550 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9192 0.3644 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -1.3815 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6641 -1.0236 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1445 -0.0535 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2843 -1.8088 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 1.4506 -2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0844 2.4377 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 1.9864 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0537 -1.5071 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 1.8534 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4357 -1.5216 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9689 1.3666 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 -2.0452 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0290 -1.5050 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2902 -0.6169 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1654 -0.1120 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3451 -1.6905 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-acetamido-N-[2-(diethylamino)ethyl]benzamide
4.2 InChl
InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)
4.3 InChlKey
KEECCEWTUVWFCV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C
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
