3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
7.5190 1.5966 0.1332 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 -3.0057 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 2.7765 -1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5948 4.5826 0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8933 1.6306 -0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5546 2.5657 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0471 1.4187 0.1486 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6401 3.6664 -0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9224 -0.0086 -0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3941 -3.4923 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 -2.1163 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 -1.9230 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9422 -3.4469 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 -4.4066 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 -4.2698 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9325 -0.6303 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 -1.0167 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1586 0.2760 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 0.4692 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4867 -0.4066 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3873 -0.8760 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 -0.6665 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 0.2773 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 0.0289 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 0.4943 -1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7296 2.6161 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2216 1.3497 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 -1.1320 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6215 0.2384 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 -0.2310 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1403 -3.1503 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0566 -0.9150 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0892 2.3545 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8174 3.6393 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5709 1.7126 1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4502 -2.9995 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2385 -2.9271 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3450 -4.4640 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 -4.7087 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -3.8893 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7310 -5.3319 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 -3.6877 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -4.5143 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3244 -5.2206 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 -1.1272 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 1.4640 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 -1.4016 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 0.6455 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 1.0301 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9932 0.7609 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3474 -1.6689 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 0.4317 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 -4.2004 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 -2.9337 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 -2.5485 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7494 -1.2839 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4266 4.5358 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9837 2.2591 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5139 -0.7434 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0051 2.6807 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5565 1.6482 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1994 0.9103 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 9 1 0 0 0 0
1 35 1 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 26 2 0 0 0 0
4 34 2 0 0 0 0
7 18 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 26 1 0 0 0 0
8 34 1 0 0 0 0
8 57 1 0 0 0 0
9 30 1 0 0 0 0
9 59 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 16 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 49 1 0 0 0 0
27 33 2 0 0 0 0
27 52 1 0 0 0 0
28 32 2 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
4.2 InChl
InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)
4.3 InChlKey
NBRBXGKOEOGLOI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)NC4=O
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
