3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
4.6801 1.4858 -0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1094 2.6591 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8978 1.0047 -0.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 1.0037 0.2997 N 0 0 1 0 0 0 0 0 0 0 0 0
4.1689 -1.2728 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 -2.7451 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0111 -3.6771 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4346 -0.8372 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3102 -3.1615 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 -1.7653 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0641 -0.2999 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 1.0498 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 0.3297 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7210 -0.6453 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 1.6660 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3728 2.0381 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7103 -0.0677 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7492 0.6036 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 2.2231 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 0.7137 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7405 3.4772 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5461 -0.2919 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 1.4149 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8044 0.1282 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2621 -0.1813 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9098 -0.5808 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3354 1.1261 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6661 -1.2645 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1682 -1.5448 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5670 -2.5882 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 -3.0176 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 -2.9398 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7974 -4.6853 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1144 -3.7557 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 -3.8437 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 -3.1315 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4318 -1.3437 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0101 -1.8467 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4348 -1.6801 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 -0.3455 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9622 -0.9454 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 2.1003 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 3.0652 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0354 3.9025 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 3.6001 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 4.0730 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8871 -0.8614 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6525 2.1875 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8402 0.7335 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5356 -0.5010 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2632 -1.3601 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 1.6810 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3802 -0.9485 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1142 -2.1902 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4555 -1.8948 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7244 -0.6200 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6446 -2.7740 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3233 -2.2519 -2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0506 -3.5362 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 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 2 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
16 21 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
23 27 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(4-butylphenyl)-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
4.2 InChl
InChI=1S/C26H29NO3/c1-3-4-7-18-10-12-20(13-11-18)27-15-19-14-23-21-8-5-6-9-22(21)26(28)30-25(23)17(2)24(19)29-16-27/h10-14H,3-9,15-16H2,1-2H3
4.3 InChlKey
UKBQHAFAVYKAIV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=CC=C(C=C1)N2CC3=CC4=C(C(=C3OC2)C)OC(=O)C5=C4CCCC5
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
