3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
7.8557 -0.9150 0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -1.1754 -0.6255 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 -0.5627 0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 0.4242 -0.4958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9844 0.0659 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6596 1.8294 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 0.9375 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5701 2.8288 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1688 2.3857 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 0.1867 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 -1.1332 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6239 0.4989 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6390 -0.2188 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8633 -2.1551 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 -0.5144 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -1.8203 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4870 -1.2826 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9810 -0.1995 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7679 0.1941 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5408 -0.2905 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1157 0.4972 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8888 0.0126 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6762 0.4064 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 0.4518 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6250 2.2357 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6718 1.7886 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 2.9217 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 3.8216 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4091 2.9947 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 2.5587 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9862 -2.0041 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 -1.4814 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 1.5191 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8627 0.7257 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9679 -0.1084 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5714 -3.1726 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 -2.6056 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3607 -2.2579 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2380 -1.3859 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3469 0.2700 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 -0.5959 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9727 -0.0705 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7290 0.8039 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3254 -0.0580 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7257 0.6424 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 42 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
5 7 2 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(6-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]ethanol
4.2 InChl
InChI=1S/C20H22N2O/c23-12-11-21-19-8-4-7-16-17-13-15(14-5-2-1-3-6-14)9-10-18(17)22-20(16)19/h1-3,5-6,9-10,13,19,21-23H,4,7-8,11-12H2
4.3 InChlKey
RXIUMAOXORBRCY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)C4=CC=CC=C4)NCCO
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
