3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
-8.6834 -1.2110 0.2686 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2034 2.2021 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 -0.8124 -0.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9928 -0.9631 -0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1031 2.2111 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 -0.1909 -0.2241 N 0 0 2 0 0 0 0 0 0 0 0 0
2.2706 -0.5003 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 0.6367 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0508 0.4482 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8617 1.9238 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 1.1427 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5738 -1.2004 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 1.5206 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 2.9936 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 2.7941 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.2953 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 -0.0919 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 -1.0439 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8781 -1.2038 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2588 -0.3669 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 -2.4867 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2074 -1.4055 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0538 -0.2452 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8322 -0.7494 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6152 -1.2808 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0456 -1.0117 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4220 -0.5060 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2005 -1.0100 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9954 -0.8883 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 -1.4008 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 -0.6962 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 1.2070 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0296 1.3890 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7406 -1.0860 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1454 -2.2023 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 3.9863 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 3.6396 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 -3.1276 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 -2.7230 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 -2.7570 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5210 -1.6165 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6213 0.0521 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 -0.8484 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2381 -1.3753 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0161 -0.8379 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0292 -0.4073 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6337 -1.3072 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 38 1 0 0 0 0
21 39 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 27 1 0 0 0 0
23 42 1 0 0 0 0
24 28 2 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-chlorophenyl)-9-(furan-2-ylmethyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
4.2 InChl
InChI=1S/C23H18ClNO4/c1-14-21(15-4-6-16(24)7-5-15)22(26)18-8-9-20-19(23(18)29-14)12-25(13-28-20)11-17-3-2-10-27-17/h2-10H,11-13H2,1H3
4.3 InChlKey
DDPWQIRJCNGONL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(O1)C3=C(C=C2)OCN(C3)CC4=CC=CO4)C5=CC=C(C=C5)Cl
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
