3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
3.0734 -1.1675 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 -2.0366 -0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 1.1065 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1505 -0.0033 -0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 -1.2443 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0728 -0.4547 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8883 -2.7183 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9765 -0.6581 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 0.7756 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 1.0294 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0805 1.8599 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 -0.5307 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 0.0888 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6840 2.3337 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5819 3.1661 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 1.6058 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0444 -0.7647 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 3.4000 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9369 0.3015 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 -2.3174 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8384 -3.7714 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1272 -0.7117 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 0.6307 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5300 -0.6837 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9736 -2.8597 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4413 -3.2955 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 -3.1539 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0122 -0.9572 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3571 -1.0166 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 0.4339 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0265 -1.4029 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 -0.9522 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7242 2.6141 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 2.4250 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2611 4.0148 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1622 4.4160 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 0.1655 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9862 -1.7119 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5667 -2.1231 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 -4.4257 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 -3.9846 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8122 -4.0249 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 13 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 32 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 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 31 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(7-ethoxynaphthalen-1-yl)carbamate
4.2 InChl
InChI=1S/C17H21NO3/c1-5-20-13-10-9-12-7-6-8-15(14(12)11-13)18-16(19)21-17(2,3)4/h6-11H,5H2,1-4H3,(H,18,19)
4.3 InChlKey
QUDDPZNVVUOWRH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC2=C(C=CC=C2NC(=O)OC(C)(C)C)C=C1
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
