3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-1.2665 1.1170 -1.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 -0.0330 0.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3845 2.9240 -1.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 -2.4294 1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0940 -2.1817 -0.8798 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8456 2.6202 1.9664 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 -0.3746 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -0.4273 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9318 -1.4863 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 0.5414 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 0.5151 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 -1.5496 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 0.2603 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1007 2.1003 -0.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8924 -1.7539 -2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6063 1.8059 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 1.6934 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 -0.8574 -2.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 0.8198 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -1.2194 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 -2.0848 2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 0.9534 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 0.0172 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8568 1.3936 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7732 -1.9559 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3671 -3.0353 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 2.6472 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 -2.6239 -2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 1.2200 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0447 2.7474 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 2.2460 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2862 1.2915 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 -1.0419 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7177 0.2998 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9876 1.0769 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 3.3307 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4167 2.1236 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1853 -1.7595 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4783 -0.9677 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8760 3.7467 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 -1.5499 3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6516 -3.0063 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1769 -1.6001 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 21 1 0 0 0 0
4 43 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 17 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
10 17 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 24 1 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 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
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-3-(2-hydroxyethoxy)propan-2-ol
4.2 InChl
InChI=1S/C15H22N2O4/c16-4-3-11-8-17-15-2-1-13(7-14(11)15)21-10-12(19)9-20-6-5-18/h1-2,7-8,12,17-19H,3-6,9-10,16H2
4.3 InChlKey
LXOPUQTWMGOMKY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1OCC(COCCO)O)C(=CN2)CCN
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
