3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
6.0732 0.0166 -0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0903 1.1606 0.1787 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8415 -0.6732 -0.7809 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -0.2877 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 1.0658 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 -1.0141 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6587 -0.0835 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9408 0.3330 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9648 -0.6590 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 2.4037 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2432 2.0690 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 -0.0552 0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5831 1.6764 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 -2.3816 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0038 -0.4500 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 3.0119 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7080 -0.9857 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2801 -2.7637 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 -1.8104 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1343 -0.5729 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 -1.7082 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 2.2120 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 3.1008 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9885 0.8481 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 3.1188 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 2.4457 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1587 -3.1370 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 0.2827 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 3.2310 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5961 3.9468 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5859 2.3331 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 -1.9652 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7874 -1.1611 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 -0.5489 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5298 -3.8162 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3303 -2.1278 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 -1.2336 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2568 -1.1229 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
3 37 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 15 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R)-1-(9-ethylcarbazol-3-yl)ethyl]formamide
4.2 InChl
InChI=1S/C17H18N2O/c1-3-19-16-7-5-4-6-14(16)15-10-13(8-9-17(15)19)12(2)18-11-20/h4-12H,3H2,1-2H3,(H,18,20)/t12-/m1/s1
4.3 InChlKey
YUCFQWHWDZHHFY-GFCCVEGCSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)[C@@H](C)NC=O)C3=CC=CC=C31
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
