3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-3.5697 0.1773 -0.7295 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -0.1264 1.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1578 -0.1330 -0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 -1.4468 -0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 1.2491 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2222 0.7022 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 1.7949 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4005 2.3286 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0547 -2.2908 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 -1.7181 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7181 -0.4377 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 -1.7865 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -1.1171 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 -0.6532 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 -1.2541 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1979 -0.5848 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4564 0.9799 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4952 1.8150 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3472 2.5015 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0165 1.4161 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6912 0.5142 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6985 -0.2401 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8466 2.6253 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 2.1447 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8621 1.0094 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 3.2714 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5902 2.5166 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9358 2.1016 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 -2.4412 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0881 -3.2720 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2186 -1.5955 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -2.2521 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 -1.0606 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8659 -1.3100 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 -0.1497 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5736 1.6139 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 0.6072 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1031 3.1105 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 3 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(4-prop-2-ynoxyphenyl)methyl]carbamate
4.2 InChl
InChI=1S/C15H19NO3/c1-5-10-18-13-8-6-12(7-9-13)11-16-14(17)19-15(2,3)4/h1,6-9H,10-11H2,2-4H3,(H,16,17)
4.3 InChlKey
PIGAXXGRAFGNBK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)OCC#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
