3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-0.6854 1.2528 1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7220 -1.3720 -0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1767 0.1573 -0.5838 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1025 1.1454 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 -1.0152 0.6582 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6629 -2.3946 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 -2.6017 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -1.3987 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0298 -0.1355 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3336 0.1394 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 -0.8926 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 0.6991 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 -0.1020 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 -2.5033 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 2.0585 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 0.3916 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3938 0.0443 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 1.4102 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 2.5641 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7504 1.7415 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 2.0009 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 -1.1897 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0226 -0.9049 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 -2.4815 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3928 -3.1995 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 -2.7493 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0729 -3.5051 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 -1.8176 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4578 -0.6011 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2433 -2.1591 -1.5978 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8242 -3.2010 -1.4081 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9549 -2.9869 -0.0294 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6624 2.7164 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3198 -0.2399 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2396 1.7624 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9363 3.6113 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7433 2.1545 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 2.9987 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 -2.0728 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -1.3341 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8741 -1.1287 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
M ISO 3 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
3-[(2-methylimidazol-1-yl)methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one
4.2 InChl
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/i2D3
4.3 InChlKey
FELGMEQIXOGIFQ-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C2=C(C3=CC=CC=C31)C(=O)C(CC2)CN4C=CN=C4C
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
