3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-1.7988 3.1683 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 -0.4428 -1.1184 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0790 -0.7546 2.2965 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8879 -2.2610 -0.3536 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1014 0.4570 -1.5371 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8939 0.9501 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 -0.1904 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 -0.2796 -2.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1638 -0.0151 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 0.3442 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1294 -0.9429 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 -0.4574 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 1.3596 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5829 1.8309 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 0.9254 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 -1.3908 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0743 -2.7496 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 -3.1291 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0574 3.5779 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 1.3141 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2475 1.4837 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 1.6756 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2719 -0.7335 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 -0.9090 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2223 -1.4418 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -0.4783 -3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8914 0.3186 -2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 -1.2536 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1932 1.0414 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 0.8881 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 2.1094 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 1.2363 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2752 -1.0650 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7027 -1.2510 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6674 -0.3787 3.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8148 -3.4850 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6042 -4.1775 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8873 3.2741 0.0390 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1874 3.2352 1.7182 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0565 4.6726 0.7110 H 1 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 25 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
3 35 1 0 0 0 0
4 11 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
M ISO 3 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
4-N-[6-(trideuteriomethoxy)quinolin-8-yl]pentane-1,4-diamine
4.2 InChl
InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/i2D3
4.3 InChlKey
INDBQLZJXZLFIT-BMSJAHLVSA-N
4.4 Canonical SMILES
CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC(=C2C(=C1)C=CC=N2)NC(C)CCCN
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
