3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 0 0 0 0 0 0999 V2000
9.1736 2.3145 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1326 2.6899 -1.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8352 0.5171 2.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 0.4467 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -0.9261 1.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -1.7428 -0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 -1.9146 0.1355 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 -0.7833 -0.7608 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 -1.4937 -2.2245 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8140 -2.4958 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8477 -3.8722 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5321 0.1309 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1567 1.0761 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 -1.8438 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5994 -2.5681 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 -0.3617 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 -4.5966 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5179 1.5662 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 -0.7103 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 1.4449 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8867 -0.2377 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1143 1.9175 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -3.9445 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1435 -4.5970 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6224 0.1921 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0077 1.6178 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9819 1.8094 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8410 0.7134 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7893 1.0966 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 0.0007 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7723 2.9161 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5762 0.6883 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 -0.5681 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 -1.4361 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0848 3.3883 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8888 1.1604 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1430 2.5104 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2470 3.5730 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0360 2.8263 -2.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7876 -0.5040 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -0.7839 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 -2.2877 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 -5.6694 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4097 -1.7249 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0059 2.1134 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6612 -0.9161 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2797 2.9374 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4879 -4.5175 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 -5.6710 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7659 -4.4862 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 -4.2203 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9589 1.2627 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5315 -0.7045 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9835 3.6306 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4252 -0.3644 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 -0.4803 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2840 4.4381 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7128 0.4787 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1650 2.8781 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 -1.9383 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 -1.0875 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1254 3.4450 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4850 4.2580 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2332 4.0046 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3352 3.5555 -3.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1513 3.2366 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8250 1.8896 -3.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5179 -0.5329 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3134 -0.2858 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2959 -1.4798 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 38 1 0 0 0 0
2 27 1 0 0 0 0
2 39 1 0 0 0 0
3 28 1 0 0 0 0
3 40 1 0 0 0 0
4 16 2 0 0 0 0
5 33 2 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 15 1 0 0 0 0
7 34 2 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
8 56 1 0 0 0 0
9 34 1 0 0 0 0
9 60 1 0 0 0 0
9 61 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 18 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 41 1 0 0 0 0
15 23 1 0 0 0 0
17 23 2 0 0 0 0
17 43 1 0 0 0 0
18 31 2 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
25 33 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 35 1 0 0 0 0
31 54 1 0 0 0 0
32 36 2 0 0 0 0
32 55 1 0 0 0 0
35 37 2 0 0 0 0
35 57 1 0 0 0 0
36 37 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylbenzoyl)amino]phenyl]carbamimidoyl]benzamide
4.2 InChl
InChI=1S/C31H30N4O5/c1-19-10-15-24(33-31(32)35-30(37)23-16-26(38-2)28(40-4)27(17-23)39-3)18-25(19)34-29(36)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,34,36)(H3,32,33,35,37)
4.3 InChlKey
BKTMNLKJWHVZRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)N=C(N)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
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
