3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
0.2552 4.0933 -0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0892 2.5999 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6743 -0.7013 2.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 1.9162 1.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8982 -2.4170 0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 -5.6365 -0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 2.5219 -0.6854 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2146 1.4051 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 1.7017 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 3.0272 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 3.7682 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 3.3107 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4242 2.3199 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 0.9300 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 0.6609 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7878 2.2587 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 -0.1278 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 1.0567 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3203 4.7221 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2014 -1.5747 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 0.2311 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0737 0.7600 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6917 0.2078 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0587 1.6312 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6850 -0.4100 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7544 -2.3495 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4354 -2.1562 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3029 -0.9620 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2994 -1.2710 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 -3.7162 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 -3.5229 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -4.3031 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 -1.4672 2.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2784 -2.3352 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 -6.1720 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 1.2061 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 0.4898 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1683 4.6081 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3240 3.7646 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 3.1542 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 2.3079 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7905 -0.3612 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 4.8747 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 5.4352 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1771 4.9813 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4412 -0.5078 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 1.4290 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 0.4376 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 -1.9061 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7835 -1.5598 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 -1.6286 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 -4.3187 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4211 -3.9137 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 -1.6164 3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6327 -0.9330 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5403 -2.4464 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4264 -1.6275 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8766 -2.0360 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6079 -3.3250 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8772 -6.0722 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 -5.7395 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6022 -7.2439 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 0 0 0 0
3 33 1 0 0 0 0
4 24 2 0 0 0 0
5 29 1 0 0 0 0
5 34 1 0 0 0 0
6 32 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 12 2 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 42 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 28 2 0 0 0 0
23 48 1 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
26 49 1 0 0 0 0
27 31 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
4.2 InChl
InChI=1S/C28H27NO6/c1-17-27-20(15-29(16-34-27)14-18-5-10-24(32-3)25(11-18)33-4)12-23-22(13-26(30)35-28(17)23)19-6-8-21(31-2)9-7-19/h5-13H,14-16H2,1-4H3
4.3 InChlKey
TYDFQBGDYRIQDS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=CC3=C1OC(=O)C=C3C4=CC=C(C=C4)OC)CN(CO2)CC5=CC(=C(C=C5)OC)OC
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
