3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 0 0 0 0 0 0999 V2000
-6.5224 -1.2664 -0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8486 -3.3756 0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9783 1.9730 -0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8010 1.0199 -0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9144 1.9358 0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8903 -0.9102 -0.7479 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 -1.3000 -0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6436 1.5861 -0.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4556 -0.3632 0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2511 -1.0513 0.3536 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7847 1.7130 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8844 0.7334 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4923 0.8992 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2225 -0.4943 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0629 -0.0976 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8903 2.9515 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6243 3.0566 -1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0199 1.0152 -1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2750 0.2817 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0323 1.1069 2.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6106 3.4653 2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2175 -1.5635 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8754 -2.7646 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 -0.6781 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5419 -3.0395 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5961 -2.0880 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1883 -2.3225 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1766 1.2494 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7311 1.0027 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7879 2.1378 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0043 -0.0823 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5835 1.9839 1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 -1.2377 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9245 -0.0295 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6364 0.3872 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 -2.2907 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 -0.1226 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 -1.1131 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 -2.2284 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1846 -0.0602 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1392 -0.0191 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6019 0.3853 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6446 1.5846 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8761 -1.2215 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9486 -1.0629 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3114 0.3901 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8168 3.8384 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9250 2.6033 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8645 3.6938 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3041 2.8789 -2.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5608 3.6211 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9107 0.9243 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1853 0.0073 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9354 1.5896 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9520 0.0686 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1835 -0.6449 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7759 0.9982 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5730 0.2081 2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1949 1.7665 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5884 1.5373 3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0324 2.8538 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5512 3.6776 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1179 4.4334 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6435 -3.4881 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 0.2714 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -3.9776 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7249 -0.4873 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3381 3.1373 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5876 1.6870 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8719 2.2549 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7979 -0.6342 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7510 -0.7357 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0821 0.1113 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2788 1.3985 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0901 2.9604 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6661 2.1419 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2203 -0.9443 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 -3.1857 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 0.7043 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6016 -1.2578 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -3.0557 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 0.8357 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6766 -1.8559 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 27 2 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 41 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 24 1 0 0 0 0
6 26 2 0 0 0 0
7 27 1 0 0 0 0
7 33 1 0 0 0 0
7 67 1 0 0 0 0
8 35 2 0 0 0 0
9 35 1 0 0 0 0
9 41 1 0 0 0 0
9 80 1 0 0 0 0
10 38 1 0 0 0 0
10 41 1 0 0 0 0
10 83 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
16 21 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 34 2 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 36 2 0 0 0 0
33 37 1 0 0 0 0
34 35 1 0 0 0 0
34 77 1 0 0 0 0
36 39 1 0 0 0 0
36 78 1 0 0 0 0
37 40 2 0 0 0 0
37 79 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 81 1 0 0 0 0
40 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl)oxypyridine-2-carboxamide
4.2 InChl
InChI=1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)
4.3 InChlKey
JVCWPUFNLFSKFS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(CC(CC1(C)C)OC2=CN=C(C=C2)C(=O)NC3=CC=C(C=C3)NC(=O)NC4=NOC(=C4)C(C)(C)C)(C)C
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
