3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 54 0 0 0 0 0 0 0999 V2000
2.0376 1.0657 -1.1906 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6315 -4.6542 0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5698 0.0219 0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 2.2201 -1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 -1.9558 -0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 -2.7189 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8705 -2.7642 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6807 -0.5925 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4753 -3.8438 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 -3.8876 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 1.9649 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 1.3918 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 1.1496 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 0.7233 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8023 -0.0633 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 2.2055 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8096 -0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 0.0964 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6803 1.5716 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 0.1829 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2412 3.3551 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 0.7746 2.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 -0.4265 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3764 3.5963 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 -0.0063 3.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 4.1681 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0027 -1.1397 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 0.0071 -2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8397 -1.3168 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5136 -0.7474 -2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 -2.1039 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 -3.1420 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 -3.1822 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 -2.1946 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -4.4857 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -3.4513 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 -3.4969 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6790 -4.5620 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 -0.3673 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6333 3.8235 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1890 1.0890 3.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 -1.0387 2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 4.2445 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 -0.2944 4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1399 5.2487 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 -1.5946 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 0.4499 -3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7486 -1.9030 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1686 -0.8887 -3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 18 2 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 21 2 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 22 2 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
17 20 1 0 0 0 0
17 27 2 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
20 28 2 0 0 0 0
21 26 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-dibenzothiophen-4-yl-2-morpholin-4-ylchromen-4-one
4.2 InChl
InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2
4.3 InChlKey
JAMULYFATHSZJM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC5=C4SC6=CC=CC=C56
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
