3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
5.1128 -1.2272 -0.3622 O 0 5 0 0 0 0 0 0 0 0 0 0
3.9132 -1.7721 0.0391 N 0 3 0 0 0 0 0 0 0 0 0 0
1.0140 3.3029 0.8185 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3423 -1.0882 -0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4297 -0.8114 0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 -2.8570 0.8197 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 -0.7082 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7663 0.3762 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8246 1.4286 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 1.4218 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0724 2.6088 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 2.5977 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5051 0.5172 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 -2.4484 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1868 -2.8042 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8686 0.8328 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4325 2.9375 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 2.0248 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8463 -0.1207 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8132 -2.2889 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5140 -1.9220 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0945 -1.1909 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5262 -0.2843 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3682 -0.0542 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 0.8462 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1214 2.9921 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 -0.4144 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8610 -3.3436 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2471 -2.7170 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3173 -1.7800 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6497 -2.2889 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 -3.2586 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8749 -3.5429 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9679 4.2028 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 3.8652 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3845 2.2623 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 0.3995 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 -0.6934 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9292 -2.7019 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 -2.0542 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 21 2 0 0 0 0
6 20 2 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 17 1 0 0 0 0
12 26 1 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
M CHG 2 1 -1 2 1
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine oxide
4.2 InChl
InChI=1S/C15H19N5O/c1-20(2,21)6-5-13-8-17-15-4-3-12(7-14(13)15)9-19-11-16-10-18-19/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
4.3 InChlKey
DQTBNOJGXNZYDG-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+](C)(CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3)[O-]
4.5 lsomeric SMILES
-
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
