3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
2.0181 -0.1316 1.3915 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 -1.1963 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5710 0.8933 2.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 -1.0945 -0.1700 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7398 -2.2582 -0.4187 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0270 1.0488 0.8369 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 0.8978 -0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4909 -2.9717 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 -0.7964 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5834 -0.1829 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 -0.7819 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 0.4300 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4806 -2.0634 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 1.3439 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0141 0.7115 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5253 -1.8535 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 2.7264 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4612 1.0737 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 1.0092 -1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 2.0636 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 0.0168 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 -4.3061 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 2.7210 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7817 0.6740 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5639 2.0262 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1759 -1.9630 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5987 -1.6507 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -2.8171 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3087 2.6590 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3311 3.1838 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 3.3765 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 -2.7511 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8650 2.0912 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0150 0.8973 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2918 0.3692 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5378 1.9684 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7419 0.2098 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2270 0.9663 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 2.6206 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 -1.0384 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 -4.2453 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -4.8290 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 -4.8904 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4003 3.7733 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5532 0.1327 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1666 2.5377 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 13 2 0 0 0 0
6 10 1 0 0 0 0
6 14 2 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
8 32 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(benzenesulfonyl)-2-N,6-N,6-N,5,7-pentamethylpyrazolo[1,5-a]pyrimidine-2,6-diamine
4.2 InChl
InChI=1S/C17H21N5O2S/c1-11-14(21(4)5)12(2)22-17(19-11)15(16(18-3)20-22)25(23,24)13-9-7-6-8-10-13/h6-10H,1-5H3,(H,18,20)
4.3 InChlKey
SNPPEHMSSOEYDH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NC2=C(C(=NN12)NC)S(=O)(=O)C3=CC=CC=C3)C)N(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
