3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
2.6277 -0.7660 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 1.5487 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 0.2905 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0857 -1.5906 1.7584 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4462 -1.7140 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3974 -0.6809 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 0.7181 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 1.3134 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0464 -0.9146 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0558 -0.7332 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9487 -3.2010 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 -1.5311 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 1.5318 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0189 0.4469 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 2.7124 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4510 -0.0749 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5528 -2.1763 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 0.0630 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 -1.6600 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6128 2.9188 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3548 3.4991 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -1.8481 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -3.3674 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 -3.9071 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3749 -3.4567 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 -1.5649 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0716 -2.3227 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8589 -0.5816 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7431 1.1076 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7692 3.1951 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3360 1.0119 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8568 -0.4741 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5080 -0.2650 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 -2.6661 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 -2.7620 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6446 -2.2341 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 -0.2499 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4600 1.1444 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6729 -0.0971 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4996 3.5465 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2657 4.5801 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 19 3 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 15 2 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
15 21 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(2-cyanopropan-2-yl)indole-1-carboxylate
4.2 InChl
InChI=1S/C17H20N2O2/c1-16(2,3)21-15(20)19-10-13(17(4,5)11-18)12-8-6-7-9-14(12)19/h6-10H,1-5H3
4.3 InChlKey
JPUIQGPPVFDFJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)C(C)(C)C#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
