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
2.3775 -0.6583 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0141 1.5802 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 0.1729 0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 -3.3307 -1.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7880 -0.4871 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 1.0739 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 0.3735 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6181 -0.9661 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2533 -1.0628 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2746 0.5561 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 -1.8377 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 -0.0292 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6327 0.4601 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8275 2.4451 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2116 1.0524 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5357 -2.0711 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 3.0970 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 2.4120 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 -2.7801 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3886 -1.9229 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 0.3683 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 0.5248 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0277 1.5876 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 -2.5996 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 -2.1912 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5381 -1.7873 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7992 1.0152 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 -0.1268 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4904 -0.6374 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 3.0074 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1411 0.5298 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4024 -1.6932 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 -2.7820 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 4.1553 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 2.9356 -0.0892 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 13 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 19 3 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 15 2 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 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 3-(cyanomethyl)indole-1-carboxylate
4.2 InChl
InChI=1S/C15H16N2O2/c1-15(2,3)19-14(18)17-10-11(8-9-16)12-6-4-5-7-13(12)17/h4-7,10H,8H2,1-3H3
4.3 InChlKey
YCQLNYZZVFUWIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)CC#N
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
