3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
2.5718 -0.6365 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2718 -0.9474 0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 1.5437 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3481 -0.2274 0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 -0.2367 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8696 0.4619 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 -0.4842 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 0.4709 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7989 -1.5007 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 0.6986 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6311 0.3392 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 -1.5775 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 -1.7590 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 -0.0534 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1653 1.8346 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5297 1.3085 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 2.2380 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 -1.4727 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 -0.1169 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 1.4630 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2345 0.6123 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 -2.1950 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 -2.0358 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8685 -1.2749 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3341 0.8564 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8888 0.2771 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 1.6915 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 -2.3139 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -2.7136 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3879 2.5846 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5619 1.6490 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 3.2952 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2213 -0.6707 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 -2.0116 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6040 -2.1730 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 13 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-methoxyindole-1-carboxylate
4.2 InChl
InChI=1S/C14H17NO3/c1-14(2,3)18-13(16)15-9-8-10-11(15)6-5-7-12(10)17-4/h5-9H,1-4H3
4.3 InChlKey
DNCPOYDMSDZLSB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=CC=C2OC
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
