3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
2.4175 -0.1768 0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 0.8041 -1.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 0.7552 -1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5045 0.8700 1.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2253 -0.6622 0.5747 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 1.1678 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5525 0.4945 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 -0.6488 0.1563 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7402 0.0180 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7675 0.1283 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2980 2.0005 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -1.9539 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 0.0405 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8287 0.5382 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6039 2.2785 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 -3.1238 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 1.5497 -2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6615 -4.0799 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 -0.5214 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 0.4434 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 0.2947 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -1.0724 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9229 -0.9567 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 0.4267 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6814 0.6063 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8826 2.2988 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2352 2.5509 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6173 2.3713 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 -1.1733 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 -2.0730 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 -1.9143 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3413 2.4862 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4071 3.1692 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 2.0260 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 1.6430 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4813 1.0319 -3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 2.5454 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 -4.9276 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 3 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopent-4-yn-2-yl]carbamate
4.2 InChl
InChI=1S/C12H20N2O4/c1-7-8-9(10(15)14(5)17-6)13-11(16)18-12(2,3)4/h1,9H,8H2,2-6H3,(H,13,16)
4.3 InChlKey
NWNAEETYPITDNG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC#C)C(=O)N(C)OC
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
