3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 42 0 1 0 0 0 0 0999 V2000
2.3709 0.3456 -0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 -1.6199 -1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 -0.6181 1.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 0.3857 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 1.2128 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8379 2.6621 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2058 0.1546 -0.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8679 3.6256 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7665 2.8601 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 -0.0137 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 -1.2305 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 -0.0197 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7208 0.4734 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6937 -1.5338 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7823 0.6689 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 -2.1286 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 -3.4623 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8583 -1.7622 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2705 1.1510 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1984 0.9719 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 2.9182 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 0.1593 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 4.6645 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9083 3.5257 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8705 3.4319 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 2.2904 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 3.9138 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 2.5457 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 0.8267 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 1.5579 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5920 0.0213 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7263 0.2347 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1334 -1.9304 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 -2.0282 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 -1.8664 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 1.7196 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2046 0.2070 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8267 0.6423 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 -3.3313 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 -4.0407 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 -4.0591 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4630 -2.4365 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6415 -0.8058 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]carbamate
4.2 InChl
InChI=1S/C14H25NO3/c1-9(2)8-11(12(16)10(3)4)15-13(17)18-14(5,6)7/h9,11H,3,8H2,1-2,4-7H3,(H,15,17)/t11-/m0/s1
4.3 InChlKey
BRMIWZWAGRRHEN-NSHDSACASA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)C(=C)C)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)C(=C)C)NC(=O)OC(C)(C)C
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
