3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
4.8091 -1.7466 -2.1403 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.8443 0.4750 0.6402 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 1.8818 -0.9104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 -1.7405 0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 0.5744 -0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1267 -0.1770 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 0.6545 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9672 0.8157 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1890 1.9006 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0473 -0.5111 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2012 1.9812 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 -0.4304 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 0.9000 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4611 -0.3361 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9987 -0.5773 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5280 -0.3810 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3375 -0.8278 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 0.3985 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 0.5687 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0277 -1.5253 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7016 -0.5752 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2569 0.6510 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1611 0.1643 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7457 0.3679 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4075 -1.7260 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2667 -0.7796 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 2.8171 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4565 -1.5110 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 2.9622 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8942 -1.3644 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6882 1.4695 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 -0.9073 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2002 0.7778 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0414 1.4799 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3680 -2.2689 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4086 -0.9540 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6010 1.2270 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4157 1.1042 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8132 -2.6193 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3409 -0.9360 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 32 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 24 1 0 0 0 0
19 34 1 0 0 0 0
20 25 2 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dichloro-N-[4-(phenylcarbamoyl)phenyl]benzamide
4.2 InChl
InChI=1S/C20H14Cl2N2O2/c21-14-8-11-17(18(22)12-14)20(26)24-16-9-6-13(7-10-16)19(25)23-15-4-2-1-3-5-15/h1-12H,(H,23,25)(H,24,26)
4.3 InChlKey
PFHDXBXPRBQVAV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)Cl)Cl
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
