3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-0.7095 0.4970 1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 0.2214 -0.5735 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 0.6654 0.7669 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8832 -1.1722 -0.3381 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6128 -0.7887 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1639 0.5125 -0.2889 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5568 -0.7834 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 1.1056 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9691 -0.1555 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8211 0.4105 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5708 0.0811 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3766 1.2099 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -1.1832 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7447 1.0710 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 -1.3221 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 -0.1950 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8205 2.5795 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 -2.4099 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7540 -0.3438 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 1.3019 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1734 -2.2109 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4941 -0.8863 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 -1.3397 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 1.3691 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 -0.6199 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 -1.5823 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4107 1.9665 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3472 1.3658 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9593 -0.4965 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0036 0.0227 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 0.2930 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 1.9468 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 -2.3066 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1404 2.8506 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6089 3.3393 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2825 2.6284 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5192 -2.3820 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 -2.4936 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8412 -3.3228 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1249 -1.3010 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3238 0.4440 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9587 -0.2919 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 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
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
4.2 InChl
InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)
4.3 InChlKey
SIQGKPGBLYKQBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C)NC(=O)C2CC3CCC2C3)C
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
