3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-1.1796 -1.9984 1.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2372 0.7896 1.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8859 -0.0808 -2.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2603 1.7957 -1.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4098 -0.5424 0.4757 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3316 2.7326 0.2788 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 -0.9019 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4341 -1.4002 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 0.5763 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 0.3690 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9978 0.3249 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 -1.7746 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 -0.8740 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1275 1.3587 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 -2.7713 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 0.5510 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4573 -3.1458 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3108 -3.6442 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 0.0525 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4424 0.5047 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3805 0.0060 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6947 3.6150 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1973 3.3874 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 0.2322 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 0.8380 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 0.9799 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 0.7134 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1141 1.2920 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 0.4364 2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 0.4453 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 -1.4032 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 -3.2393 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2452 -3.8254 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 -4.7122 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 -0.1283 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 0.6823 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2424 -0.2065 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9213 4.3804 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7808 3.0558 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 4.0875 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1596 3.8426 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 2.7354 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4452 4.1776 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5427 0.1967 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 0.1186 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 25 1 0 0 0 0
3 45 1 0 0 0 0
4 25 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 15 2 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 19 2 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 24 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-[2-(dimethylamino)-2-oxoethyl]anilino]-2-oxoethyl]benzoic acid
4.2 InChl
InChI=1S/C19H20N2O4/c1-21(2)18(23)12-14-8-4-6-10-16(14)20-17(22)11-13-7-3-5-9-15(13)19(24)25/h3-10H,11-12H2,1-2H3,(H,20,22)(H,24,25)
4.3 InChlKey
OUEFLWLVXOVFSL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)CC1=CC=CC=C1NC(=O)CC2=CC=CC=C2C(=O)O
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
