3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-2.6337 0.5957 0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -1.6132 -0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 -0.3229 0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0604 0.6519 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 -0.3746 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4735 2.0646 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 0.3423 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0821 -0.6010 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 -0.5281 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1089 -1.6671 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0205 0.6767 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1522 -0.3922 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 -1.5984 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 0.7454 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 0.8804 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 0.6589 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9063 0.4816 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0641 -0.3296 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6657 -0.1790 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5618 -1.4097 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0418 2.8067 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 2.3066 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5614 2.1873 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4730 -0.7133 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5837 0.6247 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 0.9014 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 -2.6108 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5319 1.5728 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0655 -2.4919 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 1.7029 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 -1.1782 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1132 1.2298 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9760 1.6734 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9517 0.3242 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 8 2 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 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
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 3 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(prop-2-ynylamino)benzoate
4.2 InChl
InChI=1S/C14H17NO2/c1-5-10-15-12-8-6-11(7-9-12)13(16)17-14(2,3)4/h1,6-9,15H,10H2,2-4H3
4.3 InChlKey
WCHCOTTZGIWYPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)NCC#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
