3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-5.0565 -0.8855 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4157 2.3495 -0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2715 -1.6730 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5096 -2.5692 0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 -0.6066 -0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9014 -0.9759 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7940 0.7335 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9981 0.2053 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9052 1.9084 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4777 1.4962 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 0.2768 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7607 1.6308 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 -0.6772 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0867 2.0740 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 -0.2464 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9282 -2.9220 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0962 1.1085 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -1.2274 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 -0.4767 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 -1.3315 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -1.7760 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8372 0.9573 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 0.6502 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 2.2013 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 2.7729 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4778 3.3558 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2454 -1.8028 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 -1.7133 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 3.1290 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 -3.3756 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7371 -3.6411 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 -2.7994 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 1.4476 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 -2.9361 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2408 -3.2731 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
4.2 InChl
InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1
4.3 InChlKey
XPSQPHWEGNHMSK-SECBINFHSA-N
4.4 Canonical SMILES
CNC1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N
4.5 lsomeric SMILES
CN[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N
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
