3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
4.5950 0.3894 2.1064 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 1.2601 -0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 -0.8555 -0.8339 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8129 -0.0214 1.1183 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9594 1.1356 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2843 1.9218 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 0.0717 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 1.3350 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 -0.3787 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8025 1.3073 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 -0.5533 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1750 -1.4271 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 0.7371 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 -1.6034 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7062 -2.0319 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7444 0.2364 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 0.6956 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8841 -0.3229 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0299 -0.2895 -1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4530 0.1697 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3992 -0.5759 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3504 -1.5774 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6547 0.7027 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5299 -1.2518 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8654 0.9263 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9393 2.0129 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 2.9462 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 1.9700 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 0.3350 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 2.0000 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6761 0.2897 3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2240 1.6770 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1581 -0.2329 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4592 -1.7614 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7681 -2.0894 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4145 -2.8493 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1131 0.2443 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 1.0708 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3552 -0.6694 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0887 0.1361 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2559 -1.5855 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1842 -2.5857 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9554 1.5228 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3032 -1.9972 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1148 1.9073 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 31 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
2 32 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
3 41 1 0 0 0 0
4 24 2 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-pyridin-4-ylbenzene-1,4-diamine
4.2 InChl
InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)
4.3 InChlKey
CEGSUKYESLWKJP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=CC=C(C=C3)NC4=CC=NC=C4
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
