3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-2.4802 -3.2416 -2.2563 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -3.9199 -0.0537 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -1.4462 2.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 -2.5952 0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 -4.2761 -1.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 -4.8951 0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 2.4337 2.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 1.6062 0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 2.6595 -1.8862 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0745 -3.3796 0.5009 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 3.9038 -2.4150 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4200 1.7251 0.7298 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 1.7797 0.2094 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4157 -1.3087 -0.1129 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8916 1.0857 -0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7621 -0.1990 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 -0.8032 1.3228 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6119 0.6809 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7731 -2.6719 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8367 2.3793 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 2.8194 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 2.5162 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0968 3.5855 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 3.4151 -2.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 2.2928 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2249 2.5635 2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 2.1832 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5101 1.2137 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5307 -0.2920 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6520 -0.9530 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4284 -1.0235 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6708 -2.3455 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4474 -2.4160 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 -3.0770 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4762 -1.3918 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4907 1.8440 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2923 -0.0921 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 -0.4255 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 -0.9449 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6948 0.8260 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3010 1.2528 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 -3.4290 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 -2.9672 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 1.1217 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -1.0116 3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 4.0091 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 -3.1369 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -2.7108 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 3.6552 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9049 2.9767 3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 1.6525 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4476 1.5922 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 2.1998 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9564 -0.3809 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1167 -0.5213 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1459 -2.9856 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 -4.1624 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 10 1 0 0 0 0
3 17 1 0 0 0 0
3 45 1 0 0 0 0
4 19 1 0 0 0 0
7 22 2 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 44 1 0 0 0 0
9 20 2 0 0 0 0
9 24 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 23 1 0 0 0 0
11 24 2 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 25 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
4.2 InChl
InChI=1S/C21H23BrN6O5S/c22-15-3-1-2-13(6-15)10-28-5-4-18(27-28)20(30)17-9-24-12-25-21(17)26-16-7-14(19(29)8-16)11-33-34(23,31)32/h1-6,9,12,14,16,19,29H,7-8,10-11H2,(H2,23,31,32)(H,24,25,26)/t14-,16-,19+/m1/s1
4.3 InChlKey
PZCKLTWSXFDLLP-OGWOLHLISA-N
4.4 Canonical SMILES
C1C(CC(C1COS(=O)(=O)N)O)NC2=NC=NC=C2C(=O)C3=NN(C=C3)CC4=CC(=CC=C4)Br
4.5 lsomeric SMILES
C1[C@H](C[C@@H]([C@H]1COS(=O)(=O)N)O)NC2=NC=NC=C2C(=O)C3=NN(C=C3)CC4=CC(=CC=C4)Br
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
