3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.5416 3.1531 -0.6396 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 -2.1115 0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2574 -0.8973 0.3985 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7637 -1.9387 -0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8933 -1.4284 -0.9494 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 0.9865 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 1.1377 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7242 -0.2850 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4605 2.5065 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3625 -0.8715 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 0.2387 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 2.2430 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 0.7413 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7269 3.0232 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6607 2.1124 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 -0.2057 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -2.3358 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 -3.2452 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5233 -0.6002 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7919 -2.2232 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 -0.1304 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0164 -0.9992 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0625 -0.1116 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 -1.0033 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0299 -0.8308 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4092 2.5730 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6246 4.1550 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 4.0904 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 2.4955 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 -1.0137 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 0.2934 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8529 -1.5239 1.0255 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6693 -3.2582 0.8256 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6978 -2.4092 2.0479 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7002 -4.1702 -0.2417 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6301 -3.3858 0.9361 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4133 -3.1259 -0.8079 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1106 0.2041 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7367 -3.0351 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
1 27 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 20 2 0 0 0 0
5 19 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
M ISO 6 32 2 33 2 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
4.2 InChl
InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3/i1D3,2D3
4.3 InChlKey
ULFRLSNUDGIQQP-WFGJKAKNSA-N
4.4 Canonical SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3)C([2H])([2H])[2H]
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
