3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
5.2904 -2.1120 -0.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9822 -2.5027 1.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 3.0106 -0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 5.3780 0.5472 O 0 5 0 0 0 0 0 0 0 0 0 0
4.3031 3.3910 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 -1.9498 -0.3685 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1191 0.8473 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3439 4.1745 0.2396 N 0 3 0 0 0 0 0 0 0 0 0 0
2.7812 -3.6243 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 -4.2187 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 -2.5137 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3101 -1.2725 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3160 0.0899 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 -3.7480 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 -2.9449 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6364 -3.1928 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 -2.3898 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 -1.9685 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1940 -3.2514 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5008 -1.9984 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5126 0.7266 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 2.7202 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 2.2179 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6975 -1.3617 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7034 0.0007 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3682 4.0546 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4924 1.8678 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 3.6840 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9351 4.5365 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 2.3496 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4486 -4.5339 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1303 -5.1304 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -4.2734 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0342 -2.8411 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 -3.3294 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 -1.8622 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2885 -1.4743 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9229 -2.9163 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1733 -3.7385 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 0.3151 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 -3.0613 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6056 1.7730 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6246 -1.9270 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6358 0.4947 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 4.7345 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3720 0.8341 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0697 5.5813 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 1.6592 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9638 -1.5266 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 49 1 0 0 0 0
2 18 2 0 0 0 0
3 23 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 37 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
7 40 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 19 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 20 2 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 29 1 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
27 46 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(2-hydroxyethyl)phenyl]-2-[(4-nitrobenzoyl)amino]benzamide
4.2 InChl
InChI=1S/C22H19N3O5/c26-14-13-15-5-9-17(10-6-15)23-22(28)19-3-1-2-4-20(19)24-21(27)16-7-11-18(12-8-16)25(29)30/h1-12,26H,13-14H2,(H,23,28)(H,24,27)
4.3 InChlKey
LTWQQWSXYYXVGA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)CCO)NC(=O)C3=CC=C(C=C3)[N+](=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
