3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-0.7967 -0.4610 -1.4948 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3324 2.0782 2.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1330 -0.0373 -0.7625 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7886 -1.8598 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4730 0.7330 -0.3683 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4802 -1.3648 1.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1153 1.5754 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0089 2.0864 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 0.5068 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 -0.3642 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2770 1.0543 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 2.2947 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1120 1.0319 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 0.5894 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9317 -1.6315 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7714 -0.1538 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8813 0.0798 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4140 0.5445 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 0.1021 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 -2.6882 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6668 -1.2105 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1945 -2.4776 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 -0.4276 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1565 2.3563 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 2.0558 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8180 2.2883 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 2.8255 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2501 1.6275 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 3.3255 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 1.3886 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1036 0.6041 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 -1.8235 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1957 0.8017 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0473 0.5311 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3806 -0.2298 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4604 -3.6735 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7315 -1.0486 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8917 -3.3002 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6402 2.2416 3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7876 -1.8022 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6072 -2.7893 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 23 2 0 0 0 0
4 6 1 0 0 0 0
4 41 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 19 2 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
16 21 2 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 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
N-hydroxy-4-[2-[N-(2-hydroxyethyl)anilino]-2-oxoethyl]benzamide
4.2 InChl
InChI=1S/C17H18N2O4/c20-11-10-19(15-4-2-1-3-5-15)16(21)12-13-6-8-14(9-7-13)17(22)18-23/h1-9,20,23H,10-12H2,(H,18,22)
4.3 InChlKey
RFAZNTABYJYOAR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N(CCO)C(=O)CC2=CC=C(C=C2)C(=O)NO
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
