3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
4.1802 1.2527 -0.9138 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5508 -1.8144 1.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4051 -1.6139 -1.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3619 0.3302 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 1.8713 1.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2666 -1.5928 -0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1876 -2.5353 -0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 -1.8585 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6288 0.3799 -0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 1.3779 -0.8416 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -0.0860 -0.2622 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4142 -0.4062 0.7974 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5989 -0.0971 -0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4498 0.3275 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0525 -0.2312 -1.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0187 0.5534 -0.2807 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8857 0.1484 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -0.0171 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 0.7822 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7901 0.9188 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2790 -0.1668 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 0.9310 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 -1.5225 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4893 0.8237 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0702 -0.4388 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3187 1.9447 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4528 -0.6120 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2730 0.5112 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7076 1.7868 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2303 -2.5270 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3950 1.5800 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9810 -0.7774 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3924 -0.0338 2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2243 1.4018 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1561 0.1333 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8188 1.6268 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5655 0.7495 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2073 -0.8918 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 0.5757 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 -0.9127 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 -1.9891 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8010 -2.0683 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9402 0.8610 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5910 -0.9063 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 1.9384 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 2.9462 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2850 2.7028 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6607 -3.5085 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 -2.6691 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9388 -1.9621 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2449 2.2179 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2094 2.1117 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4505 1.2884 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 41 1 0 0 0 0
3 15 1 0 0 0 0
3 42 1 0 0 0 0
4 16 1 0 0 0 0
4 43 1 0 0 0 0
5 20 2 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
7 23 2 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
9 28 1 0 0 0 0
9 31 1 0 0 0 0
10 19 2 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 29 2 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,7R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,7,8-trihydroxy-4,5,6,7,8,8a-hexahydro-1,2-benzoxazine-3-carboxamide
4.2 InChl
InChI=1S/C20H22N2O9/c1-28-13-4-3-9-7-10(19(26)30-15(9)16(13)29-2)21-18(25)11-8-20(27)6-5-12(23)14(24)17(20)31-22-11/h3-4,7,12,14,17,23-24,27H,5-6,8H2,1-2H3,(H,21,25)/t12-,14-,17+,20-/m1/s1
4.3 InChlKey
PORUFXVQXLCFEO-MZWCALOPSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C3=NO[C@H]4[C@@H]([C@@H](CC[C@]4(C3)O)O)O)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
