3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-1.1895 2.0648 0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4953 1.8182 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7556 1.8486 -0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 0.1080 0.5059 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.4985 -0.8433 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1746 -0.1361 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0947 1.2573 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 1.4015 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2614 -0.2841 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1339 1.8884 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0036 -0.8929 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 1.1110 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9210 -0.3456 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 -1.0089 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 0.0603 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7231 -0.2837 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 3.3814 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 -1.2400 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0522 -0.4027 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 1.1988 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6186 -2.4136 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1828 1.0042 -1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7929 -1.7029 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5773 -1.2843 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9549 -0.9385 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9129 0.0283 -1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8451 -3.0657 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 -2.3284 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 -1.5457 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5045 -1.4094 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1780 2.0838 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 1.2857 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 -1.9758 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4187 3.8519 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1665 3.7444 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 3.7382 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8938 -1.5755 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7383 -3.0406 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 2.0281 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5086 0.7473 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0891 0.9839 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2020 -2.3883 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5949 -1.6557 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8801 -0.3802 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9289 1.1195 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9524 -0.2903 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5560 -0.4122 -2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 -4.1512 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9656 -2.8338 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 10 2 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 33 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 21 2 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
16 25 2 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
21 27 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 28 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(2,3-dimethylphenyl)-7-methyl-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one
4.2 InChl
InChI=1S/C24H21NO3/c1-14-7-6-10-21(15(14)2)25-12-17-11-20-18-8-4-5-9-19(18)24(26)28-23(20)16(3)22(17)27-13-25/h4-11H,12-13H2,1-3H3
4.3 InChlKey
MQIHGGHYGSIGKK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)N2CC3=CC4=C(C(=C3OC2)C)OC(=O)C5=CC=CC=C54)C
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
