3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-2.1009 1.9091 1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6943 -2.9642 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 1.9858 -0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8849 1.0091 -1.0777 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 0.3791 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0475 -0.5900 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 0.9488 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8702 -1.6928 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 -0.1574 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9589 -1.1190 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 1.4958 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 3.0782 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 2.6037 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2694 1.6985 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 0.2999 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 -0.1196 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 2.1243 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 -0.6701 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4283 -1.4658 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 -2.0205 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 -2.4101 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9567 -4.3230 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7511 -0.1796 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6896 -0.0552 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2388 -1.0395 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1135 1.5800 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2263 1.6013 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3250 -2.3258 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 -2.3364 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7484 -0.7137 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1946 0.2858 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4848 -1.9350 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 -0.5928 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4894 1.5728 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4506 3.7639 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 3.6161 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9270 3.4789 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0257 2.0824 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7158 3.1071 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6881 1.0128 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 -0.3811 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 -1.7690 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -3.4428 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 -4.9352 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9355 -4.6503 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 -4.4985 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 22 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 16 1 0 0 0 0
4 17 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
4.2 InChl
InChI=1S/C18H24N2O2/c1-22-15-7-8-17-16(11-15)14(12-20-17)9-10-19-18(21)13-5-3-2-4-6-13/h7-8,11-13,20H,2-6,9-10H2,1H3,(H,19,21)
4.3 InChlKey
WJWJUOXBPYEUQP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)NC=C2CCNC(=O)C3CCCCC3
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
