3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
3.3363 -1.0333 -1.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 0.3964 2.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8053 0.2389 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4521 -0.0100 -0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8927 -0.0430 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 1.0691 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4377 -1.4178 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 2.4639 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 -2.5678 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6265 0.2103 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6459 3.5384 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 -3.9139 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8309 0.2410 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -0.4681 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 -0.4102 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6577 0.9825 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 0.3161 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 1.0246 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6905 -0.6171 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 0.1271 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 0.8877 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6205 1.0370 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 -1.5869 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5294 -1.4263 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 2.5216 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2499 2.6719 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0667 -2.4289 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 -2.5830 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0698 -0.0940 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 3.5438 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 3.3764 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 4.5264 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 -4.7207 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 -3.9604 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1285 -4.0962 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -1.0798 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 1.5376 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6955 1.5965 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0735 -0.0793 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 -1.5093 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-heptan-4-yl-1,3-benzodioxole-5-carboxamide
4.2 InChl
InChI=1S/C15H21NO3/c1-3-5-12(6-4-2)16-15(17)11-7-8-13-14(9-11)19-10-18-13/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)
4.3 InChlKey
YOBNUUGTIXQSPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(CCC)NC(=O)C1=CC2=C(C=C1)OCO2
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
