3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
-2.9937 0.3021 0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 -1.2085 -1.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 -0.7704 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 1.4263 -0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0160 0.6850 -0.8578 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 0.2559 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8326 1.9293 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 -0.3955 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0222 1.7221 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1464 -0.5117 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9809 0.5500 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4771 1.4522 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -0.1598 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6785 -1.8880 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9722 0.1755 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9483 -0.6227 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 0.4821 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 -0.9956 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5198 -2.4286 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4750 1.1187 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 -0.4738 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8109 2.3192 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 2.6771 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 -0.8659 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 -1.2061 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 0.9192 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 2.6410 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 2.0498 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 -2.5444 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 -1.7978 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5055 -2.4307 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2674 1.1826 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 0.2994 2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 -0.3901 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 0.3547 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5301 -1.3112 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9597 -0.9926 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6425 -0.8134 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 -0.3126 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1145 -2.6311 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0295 -3.1235 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5935 -2.6359 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 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 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 19 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
1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
4.2 InChl
InChI=1S/C14H23NO4/c1-5-18-12(16)11-7-6-9-15(10-8-11)13(17)19-14(2,3)4/h7H,5-6,8-10H2,1-4H3
4.3 InChlKey
OQQBVXIIESRTAD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CCCN(CC1)C(=O)OC(C)(C)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
