3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
5.2231 2.3649 0.5028 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 -2.3069 -0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 -0.1022 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 0.2299 1.1776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5532 -0.6850 0.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1993 1.1138 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8111 -0.0551 1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 -1.2071 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 -1.8100 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 0.4278 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4945 1.0087 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 2.5954 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 -1.1430 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 0.7611 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1654 -0.1507 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 0.9977 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -1.3463 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2914 0.9491 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1734 -1.3950 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 -0.2472 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 0.7008 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2385 0.8509 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6686 -0.7575 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 -1.2637 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8987 -1.7627 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2534 -2.7289 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9037 -2.0684 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 0.0265 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3726 1.2166 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4950 1.7358 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9923 2.7432 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 3.1874 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7367 3.0168 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9214 1.5821 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6747 0.2204 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 0.8161 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 1.9286 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 -2.2744 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6704 -2.3260 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0114 -0.3001 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 13 2 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 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 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S)-N-(3-chlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
4.2 InChl
InChI=1S/C17H20ClNO/c1-11-16(2,3)12-7-8-17(11,10-12)15(20)19-14-6-4-5-13(18)9-14/h4-6,9,12H,1,7-8,10H2,2-3H3,(H,19,20)/t12-,17-/m0/s1
4.3 InChlKey
LXVYAEXVRPBIPG-SJCJKPOMSA-N
4.4 Canonical SMILES
CC1([C@H]2CC[C@](C2)(C1=C)C(=O)NC3=CC(=CC=C3)Cl)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
