3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 68 0 0 0 0 0 0 0999 V2000
2.8718 0.9868 1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 -2.5712 -0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 3.3685 -1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 -0.4038 -0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5043 -2.0069 -1.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 2.6904 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5083 -1.6435 0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8157 -2.6762 1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5863 -0.4092 -0.2774 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6582 1.7561 -0.1941 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1437 1.5526 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 -3.8864 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 4.3276 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7501 2.1639 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 2.6286 2.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0390 0.4448 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 -4.5297 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4927 -4.6810 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 -3.7701 -2.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 -0.0031 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 -1.7011 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4891 0.4681 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 3.5836 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 5.2901 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6421 5.0757 -2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 -0.1609 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 2.6036 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8984 0.0435 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9855 -0.9561 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -0.5470 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2203 -1.5466 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 -1.3422 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 -1.9572 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8204 -2.1917 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5639 2.8508 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9992 2.7329 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1902 1.4410 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 3.3994 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 3.1116 2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4259 2.2008 3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9045 0.8756 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4534 -0.2273 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 -0.1768 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 -4.1729 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 -4.3618 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 -5.6127 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5172 -5.7052 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 -4.1948 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 -4.7242 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6853 -4.7419 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2137 -3.0582 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 -3.4562 -2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 4.2623 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 3.1638 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 2.7600 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3113 5.5994 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 6.1933 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5984 4.8890 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 5.8293 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 5.5743 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 4.3803 -3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 0.6396 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 -1.1198 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9390 -0.3639 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 -2.1617 2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7766 -3.2847 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4387 -1.8533 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2631 -1.8338 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 27 1 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 27 2 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 33 2 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 22 2 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
22 26 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 31 2 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
4.2 InChl
InChI=1S/C24H34N2O8/c1-22(2,3)32-19(28)25-17(15-11-13-16(14-12-15)18(27)31-10)26(20(29)33-23(4,5)6)21(30)34-24(7,8)9/h11-14H,1-10H3/b25-17+
4.3 InChlKey
CPJLYWDEHRILQP-KOEQRZSOSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N=C(C1=CC=C(C=C1)C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)(C)OC(=O)/N=C(\C1=CC=C(C=C1)C(=O)OC)/N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
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
