3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.8669 1.2088 -1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0906 0.4622 -2.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 0.3470 0.8906 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -0.4454 0.8586 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 0.8216 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 0.7236 -1.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6364 -0.5123 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 1.3309 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0765 -0.6051 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8590 -0.7790 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 1.6437 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 1.7521 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1722 -1.7309 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 2.6224 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0955 2.9374 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0472 -1.5194 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 -2.0030 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1137 3.4174 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 -1.5444 3.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8365 -2.3946 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 -2.7485 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9205 -2.9846 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2114 1.1451 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1004 -1.0231 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8239 -1.3032 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3038 2.0095 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2756 2.6513 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 -2.3845 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 0.4391 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1492 -0.0051 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 2.9976 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 3.6208 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1005 -1.3530 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4748 -2.1876 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 4.4280 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3118 -2.5093 3.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 -0.9109 3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 -1.0782 3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8006 -2.8044 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6674 -3.2455 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 -1.7074 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 -3.5257 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4117 -3.9461 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 0.1326 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 44 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 16 2 0 0 0 0
8 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 17 2 0 0 0 0
11 15 2 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
4.2 InChl
InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3
4.3 InChlKey
BQXQGZPYHWWCEB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)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
