3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-0.1148 -4.4918 -0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6913 -3.5786 -1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 -1.3952 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 2.2030 -0.2513 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1096 0.5247 0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4092 0.6716 0.4097 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0161 -3.1773 1.2917 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3258 -4.3260 0.5909 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7867 -4.0708 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 -1.7671 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 -4.0874 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 -1.2707 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -0.9434 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 0.0495 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 0.8733 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5673 0.3769 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 2.5309 -1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 3.2946 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 1.9533 -2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9052 3.6511 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 2.1928 -3.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1325 2.4835 -3.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 4.0965 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 4.7052 2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3083 -0.1940 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7808 0.3574 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7439 1.3570 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 -0.9517 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0962 1.0476 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 -1.2612 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4852 -0.2615 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9310 -0.5923 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 -3.3283 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0882 -5.1793 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 -4.7655 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1063 -3.6875 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6489 -1.9139 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8334 -1.3154 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4070 0.9975 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5203 -4.3263 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 2.1957 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1131 3.6204 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7105 3.0326 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7608 4.1847 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8224 0.8636 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 2.7471 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2134 1.5279 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 1.7592 -3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 1.7326 -4.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6467 3.2637 -4.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8637 2.2260 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 2.0599 -3.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1227 3.5739 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1248 3.3535 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 5.0047 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0532 4.3318 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7294 5.6470 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 4.3626 2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0910 4.9085 3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 1.6460 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4540 2.3811 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4868 -1.7802 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8372 1.8349 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 -2.2850 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3581 -0.8781 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0729 -1.4186 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4918 0.2629 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 40 1 0 0 0 0
2 11 2 0 0 0 0
3 25 2 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
5 47 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 60 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 16 2 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 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
27 61 1 0 0 0 0
28 30 2 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 31 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
4.2 InChl
InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1
4.3 InChlKey
VZYCPKLOYXSKAB-FGZHOGPDSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C3CC3C(=O)O)N(CC(C)C)CC(C)C
4.5 lsomeric SMILES
CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)[C@H]3C[C@H]3C(=O)O)N(CC(C)C)CC(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
