3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-0.6342 1.8668 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4457 1.7116 -0.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 -1.7785 -0.2809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 0.3377 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3255 -0.1607 -0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 -1.0586 -0.2544 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 3.2919 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8708 -0.8860 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5480 -2.2349 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 -1.0539 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 -2.3221 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9141 3.8261 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 3.6480 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 3.8297 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4585 1.2266 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2119 -0.4808 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 -3.1944 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 -1.4499 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9090 -2.7892 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7662 -0.7418 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9671 -1.5878 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4334 -3.2257 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 4.9179 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 3.4048 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 3.5292 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7535 4.7055 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 3.0499 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4838 3.5053 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 4.9142 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 3.6660 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 3.3693 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 0.5547 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 -4.2445 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 -3.5380 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3038 -1.7520 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8013 -0.0853 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4333 -2.4974 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3235 -1.4142 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2333 -0.7494 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 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
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
19 34 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-tert-butyl 2-O-methyl 6-aminoindole-1,2-dicarboxylate
4.2 InChl
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(19)17-11-8-10(16)6-5-9(11)7-12(17)13(18)20-4/h5-8H,16H2,1-4H3
4.3 InChlKey
NKGLAIWBDIJLNH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C(=CC2=C1C=C(C=C2)N)C(=O)OC
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
