3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-4.8806 1.5382 0.0552 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0491 -0.2054 -2.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 -1.2516 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 -1.7468 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 -2.7209 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6286 -2.9435 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 -0.3686 -0.6502 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8789 -0.5430 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5972 0.9880 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 1.8424 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 0.1841 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7002 -0.6263 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 1.0715 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8316 3.1929 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5324 0.8277 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 0.0172 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3538 0.7442 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2574 -2.0576 2.1718 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7598 -1.1367 1.9816 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8365 -2.9323 -1.4024 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3831 -3.2933 -0.1690 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5863 -3.9030 1.2097 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6529 -2.7928 0.3294 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4693 -0.8502 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 1.6025 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5911 0.8562 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8433 2.0413 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6734 0.4365 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -1.0917 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6721 0.2678 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4127 -1.2089 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0805 0.7050 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2725 0.2204 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9894 1.7160 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 3.0646 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 3.7910 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9337 3.7642 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8432 1.3915 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5702 -0.0614 -1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
M ISO 6 18 2 19 2 20 2 21 2 22 2 23 2
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(4-chlorophenyl)-2,2,3,3,4,4-hexadeuteriocyclobutyl]-3-methylbutan-1-amine
4.2 InChl
InChI=1S/C15H22ClN/c1-11(2)10-14(17)15(8-3-9-15)12-4-6-13(16)7-5-12/h4-7,11,14H,3,8-10,17H2,1-2H3/i3D2,8D2,9D2
4.3 InChlKey
WQSACWZKKZPCHN-QYDDHRNTSA-N
4.4 Canonical SMILES
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N
4.5 lsomeric SMILES
[2H]C1(C(C(C1([2H])[2H])(C2=CC=C(C=C2)Cl)C(CC(C)C)N)([2H])[2H])[2H]
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
