3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-0.5612 -5.2900 -0.4065 Br 0 0 0 0 0 0 0 0 0 0 0 0
-9.0997 -1.0765 0.8568 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 0.2493 -0.9759 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8593 -0.6891 -1.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 1.6649 -0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9538 1.3309 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 1.2618 -0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 0.0044 -1.4734 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8236 2.2572 -1.1184 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 2.9134 -0.2939 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4933 0.8959 1.3397 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5469 0.0776 -0.9263 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9451 -0.3122 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2968 -0.1979 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2310 -0.7028 2.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 0.9723 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 0.5847 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5703 -0.5549 3.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7552 -0.8028 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 1.6084 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1502 -1.3952 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 -1.5480 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9066 3.1628 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 2.4434 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 -2.7327 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 -2.8855 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -3.4778 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1271 1.9433 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9763 0.7242 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7651 -0.4428 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7131 0.3503 1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4034 -0.3366 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6061 -1.3531 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2029 0.2982 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6303 0.8471 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0492 -0.7711 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9316 -1.7573 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4701 -0.1434 3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 -0.9691 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8813 0.4941 3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5005 -0.9234 4.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3490 -1.1273 3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 -0.8283 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 -1.1015 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 4.2026 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3004 2.9916 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8826 3.1064 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 -3.1792 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 -3.4522 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 2.7960 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 1.2485 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2192 -0.9625 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1236 0.4926 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 32 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 16 1 0 0 0 0
8 39 1 0 0 0 0
9 16 1 0 0 0 0
9 23 2 0 0 0 0
10 20 2 0 0 0 0
10 23 1 0 0 0 0
11 29 2 0 0 0 0
11 31 1 0 0 0 0
12 29 1 0 0 0 0
12 30 2 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 32 2 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]butane-1-sulfonamide
4.2 InChl
InChI=1S/C20H21Br2N5O4S/c1-2-3-10-32(28,29)27-18-17(14-4-6-15(21)7-5-14)19(26-13-25-18)30-8-9-31-20-23-11-16(22)12-24-20/h4-7,11-13H,2-3,8-10H2,1H3,(H,25,26,27)
4.3 InChlKey
OZBDTKLWBSATSN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br
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
