3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-5.7572 0.1514 0.2599 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5854 2.0430 0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0479 -0.6888 -0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8477 0.5513 1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 0.0831 0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 1.8496 0.1952 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3320 1.8598 0.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9640 1.5830 -0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5547 -0.5891 1.2542 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7101 -0.0091 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7380 0.2183 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9032 -1.0270 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4675 0.8253 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 0.5484 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8278 -0.2763 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7614 0.6155 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5702 -1.6574 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1861 -1.1719 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4266 0.2059 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 -2.0894 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1793 -1.6534 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 1.5075 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 2.5528 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 -1.3621 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1971 -0.8980 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 -2.8732 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8095 -2.5819 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8120 1.7231 -2.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 3.8970 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7916 -3.3375 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0754 -0.2486 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7802 0.1223 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5496 0.9582 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 -1.1200 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3835 -1.9596 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3619 -0.9303 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 -2.3823 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 2.7558 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 0.9527 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 -3.1636 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2510 2.2644 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5372 0.5378 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7942 2.2094 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4194 2.6449 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2719 -0.0573 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 0.0424 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7242 -3.4811 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 -2.9634 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3121 2.6975 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 1.6920 -3.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5787 0.9577 -2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8641 4.6139 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2592 3.8106 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8860 4.3049 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0244 -4.2850 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 16 1 0 0 0 0
7 38 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 28 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 29 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 46 1 0 0 0 0
26 30 2 0 0 0 0
26 47 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-[3-(diethylsulfamoylamino)phenyl]-1H-indazol-3-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C21H25N5O3S/c1-3-26(4-2)30(28,29)25-17-7-5-6-15(12-17)16-10-11-18-19(13-16)23-24-20(18)22-21(27)14-8-9-14/h5-7,10-14,25H,3-4,8-9H2,1-2H3,(H2,22,23,24,27)
4.3 InChlKey
UCBIQZUJJSVQHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)S(=O)(=O)NC1=CC=CC(=C1)C2=CC3=C(C=C2)C(=NN3)NC(=O)C4CC4
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
