3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 30 0 0 0 0 0 0 0999 V2000
-4.3273 0.1146 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 1.3214 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8505 -0.0074 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 -0.8053 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 -0.7768 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5546 0.5625 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7067 0.5181 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8897 0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2248 -1.8381 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 0.8621 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1666 -1.7619 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9960 -0.1786 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5852 -1.5095 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 -1.3073 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 2.3662 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6857 1.4947 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3883 2.3319 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 -2.8809 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3197 1.9142 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 -2.8211 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3234 -2.3078 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3016 -2.0156 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9628 2.8820 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 2.4362 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 2.8807 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 1.9998 0.9117 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3451 2.0006 -0.9081 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7796 1.5441 0.0025 H 1 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 8 2 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
9 18 1 0 0 0 0
10 12 2 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
M ISO 3 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-7-(trideuteriomethoxy)-9H-pyrido[3,4-b]indole
4.2 InChl
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3/i2D3
4.3 InChlKey
BXNJHAXVSOCGBA-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)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
