3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-2.6853 -1.6280 -0.7824 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2372 -0.4560 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 -2.5449 -0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0167 -1.2114 -2.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6384 -1.1536 1.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 -2.2600 -0.7715 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7823 -2.1617 -0.3869 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 3.2418 -1.1149 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0866 0.5412 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 -0.1725 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4597 -2.6200 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 0.9551 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9447 -3.1424 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1390 -0.1563 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 1.3029 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2279 1.4813 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 2.0842 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1094 -0.1786 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 -1.2479 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 2.0670 1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1875 0.9923 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0132 0.9385 2.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9957 3.1863 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 2.1428 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 -3.3861 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 -1.7378 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 -1.9457 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 -4.0175 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 -3.4429 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5576 -1.0261 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9648 0.5296 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7759 -0.5036 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 1.7638 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3271 0.6224 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4181 2.0888 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9153 1.0707 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 2.3983 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3166 1.7681 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 -1.0374 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8039 -2.1346 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2492 2.9305 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 0.1734 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4808 0.9313 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 4.0879 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0117 2.2073 -2.8540 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 6 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
5 19 2 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 40 1 0 0 0 0
8 23 2 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 18 2 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 21 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]carbamate
4.2 InChl
InChI=1S/C16H21N3O4S/c1-16(2,3)23-15(20)18-9-10-19-24(21,22)14-6-4-5-12-11-17-8-7-13(12)14/h4-8,11,19H,9-10H2,1-3H3,(H,18,20)
4.3 InChlKey
QILGTMUGJXIPAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2
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
