3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.5627 1.2287 0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2534 -1.4589 -0.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 0.7450 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 0.2078 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 -0.6373 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 -0.9769 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 2.6259 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 -1.3815 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 1.4229 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 0.2455 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 -2.1866 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 -0.7175 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1126 0.6641 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 3.3496 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5601 -0.9657 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8699 -2.1650 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8282 2.6866 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 3.1016 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7845 -2.4599 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 2.4988 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4256 1.1732 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 -3.1301 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 1.1736 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1417 3.3169 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3250 4.3993 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 2.8975 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6470 -0.9704 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4222 -3.0952 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1467 -0.9866 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 -2.4623 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
6 11 2 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 2 0 0 0 0
8 19 1 0 0 0 0
9 13 2 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-ethylcarbazol-3-amine
4.2 InChl
InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3
4.3 InChlKey
OXEUETBFKVCRNP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)N)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