3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
1.5616 -3.2110 -1.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6494 -0.4716 0.7256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 -2.2971 0.2883 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.7403 1.3711 1.7793 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -1.7553 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 -1.2347 -0.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3951 -3.7059 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 -2.0982 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 -2.3061 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 -4.1591 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1773 -0.6548 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 0.1481 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 0.1250 2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 1.4141 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 -0.0815 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7393 0.8572 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1867 2.4663 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 0.9615 -2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 2.2150 -1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 1.6855 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 1.3840 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 3.0407 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0352 2.7391 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9230 3.5676 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0837 -2.4869 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 -0.9147 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 -0.6031 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6853 -4.3703 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 -3.8783 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6412 -2.4792 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5767 -2.6606 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0393 -1.8124 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 -2.8506 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 -4.3870 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 -5.0926 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2248 -0.0930 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 2.1479 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 -1.0525 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 3.4426 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8498 0.7900 -3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4606 3.0109 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6835 1.2977 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 0.7432 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 3.6857 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9727 3.1494 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 4.6228 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-4-(1H-indol-3-ylmethyl)-6-phenoxy-1,4-oxazepane
4.2 InChl
InChI=1S/C20H22N2O2/c1-2-6-17(7-3-1)24-18-14-22(10-11-23-15-18)13-16-12-21-20-9-5-4-8-19(16)20/h1-9,12,18,21H,10-11,13-15H2/t18-/m1/s1
4.3 InChlKey
SRNPGELWCDDWAH-GOSISDBHSA-N
4.4 Canonical SMILES
C1COC[C@@H](CN1CC2=CNC3=CC=CC=C32)OC4=CC=CC=C4
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
