3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
-3.9796 -0.5843 -2.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 3.6034 -0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 -1.8950 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8046 3.9911 0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0131 -0.4972 0.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2398 -1.9478 -0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2797 -1.7524 -0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9292 1.5039 -0.8303 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6304 1.0009 0.3253 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1751 -2.7673 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 -3.9577 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1683 -3.2166 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 -4.7983 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 -4.0584 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7448 -5.2427 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7524 -0.7375 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8010 0.1603 -0.3217 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3756 -0.3359 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 1.8954 -1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4924 -0.0716 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9447 -1.0561 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 2.4554 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 -0.5256 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 2.4525 -1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 -1.2581 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 -1.5149 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8352 2.0488 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 -0.2689 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6018 -1.7121 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 2.0448 -1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 3.3774 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -1.4478 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0540 -0.7275 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8829 2.7272 1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 2.5619 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 3.8945 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 3.4868 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8061 2.3026 2.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5155 0.6167 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3168 -0.5285 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7611 -1.1184 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6417 1.2278 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0673 -1.2590 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2126 -0.0188 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2191 0.3828 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8308 -1.9670 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0290 3.5313 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7440 -2.3129 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 -3.6147 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0813 -4.5969 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6602 -2.3554 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9577 -3.8145 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 -4.2202 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 -5.6789 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2740 -4.4254 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8235 -3.4384 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2285 -5.7828 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4559 -5.9455 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9690 -1.8325 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1098 0.1493 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 1.0892 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 2.7027 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 0.4921 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 -1.2828 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6874 -2.0744 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 0.2883 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 -2.2764 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 1.3422 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 3.7314 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7020 -0.5242 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2245 3.5633 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6238 2.2042 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 4.6159 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8751 2.8086 3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1611 -0.2081 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8864 -1.4956 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5137 -0.0495 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3728 0.8832 3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2063 0.2340 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7945 -0.7386 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5925 0.8837 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2411 0.4110 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8264 1.4060 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2565 0.0475 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9094 -1.9923 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3797 -2.6271 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6569 -2.4232 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1137 3.8151 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8429 4.0338 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 2.4548 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 22 2 0 0 0 0
3 32 1 0 0 0 0
3 41 1 0 0 0 0
4 37 1 0 0 0 0
4 47 1 0 0 0 0
5 40 1 0 0 0 0
5 43 1 0 0 0 0
6 43 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 59 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 27 1 0 0 0 0
9 39 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 48 1 0 0 0 0
11 13 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 14 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 15 1 0 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
15 57 1 0 0 0 0
15 58 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 60 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 23 1 0 0 0 0
20 63 1 0 0 0 0
21 26 2 0 0 0 0
21 64 1 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 28 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
26 65 1 0 0 0 0
27 34 2 0 0 0 0
28 33 2 0 0 0 0
28 66 1 0 0 0 0
29 32 2 0 0 0 0
29 67 1 0 0 0 0
30 35 1 0 0 0 0
30 68 1 0 0 0 0
31 36 2 0 0 0 0
31 69 1 0 0 0 0
32 33 1 0 0 0 0
33 70 1 0 0 0 0
34 38 1 0 0 0 0
34 71 1 0 0 0 0
35 37 2 0 0 0 0
35 72 1 0 0 0 0
36 37 1 0 0 0 0
36 73 1 0 0 0 0
38 42 2 0 0 0 0
38 74 1 0 0 0 0
39 42 1 0 0 0 0
39 75 1 0 0 0 0
40 44 1 0 0 0 0
40 45 1 0 0 0 0
40 46 1 0 0 0 0
41 43 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
42 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
45 82 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
46 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
47 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[6-[2-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl-(pyridine-2-carbonyl)amino]-2-oxoethyl]naphthalen-2-yl]oxyacetate
4.2 InChl
InChI=1S/C38H43N3O6/c1-38(2,3)47-34(42)25-46-32-20-17-27-22-29(16-15-28(27)23-32)35(36(43)40-30-10-6-5-7-11-30)41(37(44)33-12-8-9-21-39-33)24-26-13-18-31(45-4)19-14-26/h8-9,12-23,30,35H,5-7,10-11,24-25H2,1-4H3,(H,40,43)
4.3 InChlKey
RVGDACCXDZIPOB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)COC1=CC2=C(C=C1)C=C(C=C2)C(C(=O)NC3CCCCC3)N(CC4=CC=C(C=C4)OC)C(=O)C5=CC=CC=N5
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
