3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-0.0202 2.6059 -1.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 1.2133 0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6896 -1.4677 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 0.8981 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2078 1.8813 0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4847 -0.2285 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6473 -1.1544 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8323 -2.3146 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1201 3.0105 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0679 1.6402 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3131 0.8299 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0290 -3.1964 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 -0.6347 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6459 0.1316 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 -0.6559 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0841 0.8072 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2611 0.0539 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -1.4610 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6224 -1.9588 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 0.4571 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 1.4453 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 2.3243 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 -0.8188 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6604 0.2015 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4854 -1.5603 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5740 -0.5685 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 -1.9163 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9262 -2.9321 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8672 2.6267 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3466 3.7343 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0716 3.5473 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 0.3914 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9581 -2.6182 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1111 -4.0074 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9293 -3.6416 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0691 0.1716 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 1.3594 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 0.0224 -2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 -1.6698 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 -1.6710 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3914 -2.6180 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
11 16 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 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-heptan-2-yl-1H-indole-5-carboxamide
4.2 InChl
InChI=1S/C16H22N2O/c1-3-4-5-6-12(2)18-16(19)14-7-8-15-13(11-14)9-10-17-15/h7-12,17H,3-6H2,1-2H3,(H,18,19)
4.3 InChlKey
AOSRZFRBMVTKJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(C)NC(=O)C1=CC2=C(C=C1)NC=C2
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
