3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 30 0 0 0 0 0 0 0999 V2000
1.9813 -0.4587 -0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 -0.4900 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -0.2018 1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2640 -1.8889 -0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7471 0.6639 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8387 1.8923 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 0.8607 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 0.3628 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -2.4954 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 -0.7949 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1854 -1.8709 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 0.1398 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3990 1.5585 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 2.7226 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4368 2.8089 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1465 1.9290 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 1.9524 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 1.7100 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 -0.0373 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4968 1.0283 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1065 1.0585 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7011 -0.6547 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5671 0.4613 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8797 -3.5639 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 -2.3708 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6319 -2.2858 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 -2.3752 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 -1.9814 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 -0.3525 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 0.0362 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4095 3.7552 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 10 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 26 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 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 3 0 0 0 0
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(2-prop-2-ynoxyethyl)carbamate
4.2 InChl
InChI=1S/C10H17NO3/c1-5-7-13-8-6-11-9(12)14-10(2,3)4/h1H,6-8H2,2-4H3,(H,11,12)
4.3 InChlKey
POPGBGYTSRQYLK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCOCC#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
