3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
1.0811 3.9574 -3.6510 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -1.1082 -1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 -0.7940 1.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -0.7103 -1.1746 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1391 1.0829 0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 -0.4649 1.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8982 -1.8316 2.0276 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1742 -1.8597 -1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4431 -1.5503 -2.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 -3.0831 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6819 -1.4335 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6118 -2.9640 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8630 -2.6671 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 0.8138 -0.0269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4222 -0.4287 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9653 0.6564 1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 1.7640 1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 0.2408 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 2.3350 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1013 -0.6199 1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 0.6805 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 1.5955 3.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3346 3.1402 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7407 -0.7886 3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 2.5528 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 3.3124 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2438 0.3191 3.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 -1.3653 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1202 -0.7848 2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7237 -2.2077 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 3.7478 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 4.5073 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6292 4.7251 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -1.5108 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 -3.2634 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 -2.5666 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9508 -3.4285 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 -2.0869 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6077 -2.3525 -3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -0.6221 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 -3.2449 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 -3.9753 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5694 -1.3009 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6104 -0.5402 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 -2.1690 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 -3.8954 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 -3.5329 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7178 -2.5207 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4706 -0.1047 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7390 1.6144 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 -1.5123 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8007 1.1472 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 1.3428 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5041 2.4477 3.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3042 3.4881 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 3.2002 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9427 3.8551 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8471 -1.7823 3.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 1.7982 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 3.1709 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7414 0.1876 4.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0026 -0.2242 3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 5.2705 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0083 5.6558 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7431 -0.8435 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0144 -3.9386 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7825 -2.7187 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 -4.2402 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 15 2 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 49 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 29 2 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 50 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 27 2 0 0 0 0
24 58 1 0 0 0 0
25 31 1 0 0 0 0
25 59 1 0 0 0 0
26 32 2 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
28 34 2 0 0 0 0
29 62 1 0 0 0 0
30 35 2 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 36 1 0 0 0 0
34 65 1 0 0 0 0
35 37 1 0 0 0 0
35 66 1 0 0 0 0
36 37 2 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
4.2 InChl
InChI=1S/C30H31FN4O2/c1-21-10-5-6-15-25(21)29(30(37)33-23-12-3-2-4-13-23)35(24-14-9-11-22(31)18-24)28(36)19-34-20-32-26-16-7-8-17-27(26)34/h5-11,14-18,20,23,29H,2-4,12-13,19H2,1H3,(H,33,37)
4.3 InChlKey
DXYIOARJXVTYJW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=NC5=CC=CC=C54
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
