3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
2.9046 -0.3396 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 1.3877 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9443 1.4362 -0.0029 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.1444 2.6928 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 -0.8068 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6969 1.5668 -0.0008 N 0 3 0 0 0 0 0 0 0 0 0 0
3.9833 0.6004 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 -0.6284 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8757 1.4650 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2868 -0.1952 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8816 1.4564 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2921 -1.8984 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 0.2070 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9413 -2.1677 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -2.8527 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4913 0.5354 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 -2.0082 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 0.4016 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 -0.8522 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 2.2268 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 0.8488 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8118 2.0097 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 -0.8531 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3407 -0.8460 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1643 0.4595 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7028 0.8318 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 2.2076 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 2.0109 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9530 -2.5512 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3493 -3.9293 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 1.5132 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1753 -2.9847 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5617 -0.9766 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 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
4 6 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 6-nitroindole-1-carboxylate
4.2 InChl
InChI=1S/C13H14N2O4/c1-13(2,3)19-12(16)14-7-6-9-4-5-10(15(17)18)8-11(9)14/h4-8H,1-3H3
4.3 InChlKey
MQRWVUYQAKQBPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=C(C=C2)[N+](=O)[O-]
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
