3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.7585 3.4094 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 -3.2880 -0.8155 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4840 -2.3205 -1.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 0.3504 -0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 1.4130 -0.9715 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 -2.2921 -0.7503 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.4078 0.0859 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9220 1.2554 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 1.6432 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8853 2.2292 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 1.8459 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7977 1.5822 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 -1.0871 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 2.2227 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 1.2565 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9225 0.1175 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 -1.0622 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0174 0.0903 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0723 -0.4359 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8853 -0.6494 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1879 -1.7898 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0010 -2.0033 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1522 -2.5734 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 -0.3229 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 3.2486 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8105 2.9169 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1404 1.3131 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7859 1.9815 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 2.1358 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 0.4559 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 2.1479 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1254 -1.9344 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0442 0.0861 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3190 0.1649 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 -0.2150 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 -2.2337 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7514 -2.6138 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2421 -3.6276 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
M CHG 2 2 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
7-nitro-N-(2-phenylethyl)-1H-indole-2-carboxamide
4.2 InChl
InChI=1S/C17H15N3O3/c21-17(18-10-9-12-5-2-1-3-6-12)14-11-13-7-4-8-15(20(22)23)16(13)19-14/h1-8,11,19H,9-10H2,(H,18,21)
4.3 InChlKey
VXDJRTJBOJFUOC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCNC(=O)C2=CC3=C(N2)C(=CC=C3)[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
