3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
5.4671 0.3657 -0.2013 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8019 0.4334 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2510 -0.1804 1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -0.4007 -1.3480 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5168 0.0942 -1.1784 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.0736 3.1092 0.9511 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2978 -2.4641 2.0939 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8957 2.1332 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 2.7141 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6879 2.3020 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0967 -0.6985 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 -1.7679 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0263 0.0798 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5049 -1.2808 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 -2.0591 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7304 -0.2113 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 -1.5822 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4259 -1.3209 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0180 0.8758 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -1.6079 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 -1.3059 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 2.3310 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3800 0.2717 -2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 -2.1563 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3416 -2.1810 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 4.5071 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0187 2.7605 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 3.7767 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4914 2.1365 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 1.4502 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 3.0894 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4561 0.0147 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6944 -2.3917 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 0.9201 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 -2.9186 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 0.4390 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 -1.6693 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3132 -1.9378 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1101 0.7979 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6082 0.5029 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 -0.8870 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4829 2.3825 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 2.7665 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4203 1.3166 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9845 -0.2889 -3.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4043 -0.0723 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 -2.3803 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3134 -2.4391 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6984 2.7291 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5974 4.6230 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0723 5.0687 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1070 4.9580 -0.0769 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 4 1 0 0 0 0
1 8 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
6 49 1 0 0 0 0
7 24 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 24 2 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyridin-3-yl]phenyl]cyclopropanesulfonamide
4.2 InChl
InChI=1S/C19H26N4O2S/c1-20-9-10-23(2)14-15-11-17(13-21-12-15)16-3-5-18(6-4-16)22-26(24,25)19-7-8-19/h3-6,11-13,19-20,22H,7-10,14H2,1-2H3
4.3 InChlKey
VMIKTYCHSCYQBD-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCN(C)CC1=CC(=CN=C1)C2=CC=C(C=C2)NS(=O)(=O)C3CC3
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
