3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
4.6605 -4.6931 -0.0519 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 2.1420 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2734 1.0447 0.9236 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 -3.0390 -0.5763 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 0.7195 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 1.9152 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 2.9321 1.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7069 2.9186 -1.2752 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4158 0.5476 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 1.5670 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4199 1.5561 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 2.7131 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 2.6941 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0385 3.7103 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 -0.6563 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7835 1.7183 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -1.0411 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4574 -1.5203 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0824 -2.2894 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0799 -2.7686 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 0.7491 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8923 -3.1532 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 -0.5778 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9737 -1.7238 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4821 -0.6470 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3348 -2.9233 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 -1.8947 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 3.4995 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 3.4798 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 -0.0335 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0925 -0.0506 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 1.7399 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.0355 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 1.0257 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 1.7082 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2738 2.2038 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 3.6823 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 3.6647 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 2.1483 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 4.6934 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 3.8907 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6430 -0.4117 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 -1.2469 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 0.7098 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7129 -2.5764 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9228 -3.4314 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 1.5507 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 0.7615 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6403 -1.6974 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5574 0.2334 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2909 -3.8531 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1626 -2.0097 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 16 2 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
3 44 1 0 0 0 0
4 26 2 0 0 0 0
4 27 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 29 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
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
4.2 InChl
InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)
4.3 InChlKey
CAOTVXGYTWCKQE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CC3(CC1CC(C2)(C3)C(=O)NCC4=CC=NC=C4)C5=CC=C(C=C5)Cl
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
