3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
0.5529 -1.4308 -1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 0.7914 -0.8701 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7023 1.4559 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 1.0692 0.7561 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6973 -0.9383 1.2631 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4028 1.4014 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 2.5639 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 0.0856 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9271 2.0930 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1943 -0.7061 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 0.1782 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 -0.2792 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 0.5582 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 2.6658 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4732 -2.0888 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4938 -0.2553 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4623 0.1432 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7490 -2.5346 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7424 -1.6302 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9475 -1.1094 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7857 -2.4186 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 0.3855 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 3.3908 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6558 2.9280 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1379 1.9682 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 2.8523 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 1.4683 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5775 -0.2209 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 2.8838 1.5635 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0529 3.4889 -0.1052 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4950 2.5236 0.2476 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7118 -2.8107 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2748 0.4388 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9650 -3.5997 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7261 -1.9980 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2052 -1.6567 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7473 -2.3160 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 -2.8978 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6175 -3.0899 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1490 0.7831 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 17 1 0 0 0 0
4 22 2 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(trideuteriomethyl)-3,4-dihydropyrido[4,3-b]indol-1-one
4.2 InChl
InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)/i2D3
4.3 InChlKey
JSWZEAMFRNKZNL-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C2=C(C3=CC=CC=C31)C(=O)N(CC2)CC4=C(NC=N4)C
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
