3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-2.5457 -2.3143 0.4647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 0.4903 -0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6546 -2.2992 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 -1.0279 1.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0446 0.1552 -0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 0.5445 -0.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3209 2.0282 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 1.4560 -1.1112 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2694 -0.3575 0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3124 1.1475 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5903 2.8102 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 2.5265 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 -1.7587 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 -0.1956 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 0.1867 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 -3.6626 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 -1.2984 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 1.0453 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 0.5236 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3097 0.0746 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2856 1.6190 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1604 -0.3670 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 2.0284 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 0.6815 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3927 3.8623 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 2.4310 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0941 2.7601 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 1.9627 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0350 3.5488 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8097 2.5738 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7323 -3.9865 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9976 -4.3194 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 -3.7156 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8844 -1.5066 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4094 -1.6045 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 -1.9690 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5353 0.8691 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3275 0.8394 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2668 2.1105 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 1.4980 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2819 -0.2033 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7865 0.5693 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 13 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
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-O-tert-butyl 2-O-methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
4.2 InChl
InChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-7-8-9(14(8,4)5)10(15)11(16)18-6/h8-10H,7H2,1-6H3/t8-,9-,10-/m0/s1
4.3 InChlKey
ANLZCGMJKWMXFP-GUBZILKMSA-N
4.4 Canonical SMILES
CC1(C2C1C(N(C2)C(=O)OC(C)(C)C)C(=O)OC)C
4.5 lsomeric SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)OC)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
