3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-2.0334 -2.8108 -0.6024 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 0.7313 0.3838 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 2.7041 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7853 1.8060 -0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8512 1.0603 -0.9644 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0206 -0.8817 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2778 -0.6084 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 -2.2706 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8465 0.7252 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 -0.0782 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1547 -0.6926 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8770 -1.8142 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 1.4007 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -2.8986 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2651 0.1514 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 -2.0813 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5849 3.2986 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3918 0.2942 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 1.9646 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 0.6374 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0731 1.3687 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 1.0049 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 -2.0545 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 -3.8003 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1838 0.7412 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 1.5178 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3127 -3.9796 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8875 1.0150 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 -0.4088 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 -2.5517 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7343 2.5990 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 4.2781 0.8993 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3904 2.6800 1.5551 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8242 3.4535 1.9180 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8889 -0.5598 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 2.7641 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
3 31 1 0 0 0 0
4 19 2 0 0 0 0
5 18 2 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 23 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 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
19 36 1 0 0 0 0
M ISO 3 32 2 33 2 34 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-(trideuteriomethyl)ethanamine
4.2 InChl
InChI=1S/C14H17N5/c1-15-5-4-12-7-17-14-3-2-11(6-13(12)14)8-19-10-16-9-18-19/h2-3,6-7,9-10,15,17H,4-5,8H2,1H3/i1D3
4.3 InChlKey
HTVLSIBBGWEXCH-FIBGUPNXSA-N
4.4 Canonical SMILES
CNCCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3
4.5 lsomeric SMILES
[2H]C([2H])([2H])NCCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3
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
