3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 0 0 0 0 0 0999 V2000
-7.6618 -0.9020 2.3360 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 0.0694 1.1106 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7840 -1.0536 0.1594 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2312 -3.2156 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0562 5.0031 -1.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1587 -2.2114 1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6287 5.6488 3.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5534 5.8284 2.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 -1.8862 -1.3501 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2074 -2.3174 -1.2672 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 5.1461 -0.6807 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 -2.4697 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1367 -2.7971 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0620 -1.3815 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1138 -3.7227 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 -1.9823 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 -1.3901 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 -3.4343 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0253 -3.8437 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6498 -3.3591 2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9598 -1.5226 1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 -1.0772 -2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 -2.5378 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 0.3701 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 0.8383 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 1.2467 -2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4675 -2.2888 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 2.1831 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5498 2.5914 -1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 3.0596 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 -2.0529 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -2.4982 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0322 4.4616 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8670 -2.0262 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 -2.4714 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9483 -2.2354 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0044 6.5336 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4756 6.6940 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9302 -1.0176 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 6.0207 2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 -2.0767 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4939 -0.4054 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0317 -1.4005 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 -4.1161 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 -4.5313 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1270 -1.3956 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 -0.3692 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0225 -1.9626 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1803 -4.1711 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 -3.6347 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9818 -3.9473 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2537 -3.5550 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5769 -4.8420 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5201 -3.6226 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0734 -2.6560 3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0748 -4.2837 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8769 -1.7542 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2583 -1.0510 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4148 -0.7811 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 -1.4573 -3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 -1.1776 -3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 -2.1454 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4748 0.1850 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 0.8992 -2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8443 2.5281 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 3.2449 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5775 -1.8896 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6842 -2.6605 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7625 -1.8484 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -2.6295 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 4.6523 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3565 7.0714 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0150 6.9469 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 7.7557 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 6.2591 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 5.2139 3.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 39 1 0 0 0 0
3 39 1 0 0 0 0
4 23 2 0 0 0 0
5 33 2 0 0 0 0
6 36 1 0 0 0 0
6 39 1 0 0 0 0
7 40 1 0 0 0 0
7 76 1 0 0 0 0
8 40 2 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 23 1 0 0 0 0
10 27 1 0 0 0 0
10 62 1 0 0 0 0
11 33 1 0 0 0 0
11 37 1 0 0 0 0
11 71 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 63 1 0 0 0 0
26 29 2 0 0 0 0
26 64 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 65 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 67 1 0 0 0 0
32 35 2 0 0 0 0
32 68 1 0 0 0 0
34 36 2 0 0 0 0
34 69 1 0 0 0 0
35 36 1 0 0 0 0
35 70 1 0 0 0 0
37 38 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 40 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
4.2 InChl
InChI=1S/C29H36F3N3O5/c1-28(2,3)21-8-12-23(13-9-21)35(27(39)34-22-10-14-24(15-11-22)40-29(30,31)32)18-19-4-6-20(7-5-19)26(38)33-17-16-25(36)37/h4-7,10-11,14-15,21,23H,8-9,12-13,16-18H2,1-3H3,(H,33,38)(H,34,39)(H,36,37)
4.3 InChlKey
BZXMLCVDKDXRQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1CCC(CC1)N(CC2=CC=C(C=C2)C(=O)NCCC(=O)O)C(=O)NC3=CC=C(C=C3)OC(F)(F)F
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
