3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
2.6108 1.5961 0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5047 -1.2710 -1.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9099 -2.5327 -0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4290 0.0167 -0.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 -1.5387 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 -1.1523 -0.3318 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 0.6404 -0.7228 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -0.7075 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0901 -0.7530 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 0.4208 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 -1.4481 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 -0.8178 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 -0.4200 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2495 -0.2160 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0589 -0.2903 1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3290 0.0429 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8126 -0.4806 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 0.1077 2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 2.4561 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 0.6524 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5255 1.8690 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 3.8259 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 -1.9766 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0300 -0.2460 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 0.3548 2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 0.4640 3.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3750 2.5450 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6587 2.0605 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2144 1.4559 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1350 -0.2997 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 0.8285 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5432 1.8331 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 2.6901 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3899 2.0684 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -1.2479 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8724 4.5138 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 3.7621 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 4.2428 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 11 2 0 0 0 0
4 14 2 0 0 0 0
5 17 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
18 26 1 0 0 0 0
19 22 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
4.2 InChl
InChI=1S/C15H16N2O5/c1-4-22-14-10(12(19)13(14)20)16-9-7-5-6-8(11(9)18)15(21)17(2)3/h5-7,16,18H,4H2,1-3H3
4.3 InChlKey
SJEPOPXPKRWVQI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C(=O)C1=O)NC2=CC=CC(=C2O)C(=O)N(C)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
