3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 71 0 1 0 0 0 0 0999 V2000
2.0754 -3.6257 -0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8922 0.0400 -1.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 0.9994 -2.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 -3.5310 1.8340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -3.7850 -1.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7703 -1.5201 1.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9656 3.0645 0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9786 1.7841 -0.9094 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6639 -1.1847 -1.5585 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5266 -0.2131 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2064 1.6786 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5704 2.9169 -1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8967 3.3670 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0380 2.5938 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7148 3.7199 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 -1.7672 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 0.9043 -1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 0.6428 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 -2.3332 -2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7488 -0.3149 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 -2.9659 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 -1.1449 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2129 2.4776 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 0.5305 2.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 -3.2838 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6184 -1.7265 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 1.4490 3.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1138 -3.5495 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 -2.9282 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9191 -1.0557 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 0.2107 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 0.6426 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 0.9582 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 -4.4671 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4023 2.2778 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5862 0.3465 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6024 2.9856 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7864 1.0544 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7945 2.3739 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1470 2.3784 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1704 -0.6775 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8365 3.7322 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 2.6460 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2828 4.2326 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6351 2.5608 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1025 4.6242 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6969 3.9275 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 -1.9433 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -2.9222 -2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -1.1044 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8382 3.1874 3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3172 -0.2678 3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 1.3622 4.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 -4.4781 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 1.5446 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 -5.3918 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 -4.0616 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9297 -4.6961 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4847 2.7705 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5971 -0.6799 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6028 4.0127 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6749 0.5192 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9829 3.0761 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3575 1.5176 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1041 2.1040 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 32 1 0 0 0 0
3 17 2 0 0 0 0
4 29 1 0 0 0 0
4 34 1 0 0 0 0
5 25 2 0 0 0 0
6 30 2 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 41 1 0 0 0 0
10 17 1 0 0 0 0
10 20 2 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 23 2 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 28 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
24 52 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 37 1 0 0 0 0
35 59 1 0 0 0 0
36 38 2 0 0 0 0
36 60 1 0 0 0 0
37 39 2 0 0 0 0
37 61 1 0 0 0 0
38 39 1 0 0 0 0
38 62 1 0 0 0 0
40 63 1 0 0 0 0
40 64 1 0 0 0 0
40 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10S)-5-methoxy-3-(4-methoxyphenyl)-10-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C32H25NO7/c1-37-20-10-8-17(9-11-20)23-16-39-31-27-21(14-26(34)40-25(27)15-24(38-2)28(31)30(23)35)22-13-19-6-3-5-18-7-4-12-33(29(18)19)32(22)36/h3,5-6,8-11,13,15-16,21H,4,7,12,14H2,1-2H3/t21-/m1/s1
4.3 InChlKey
AMLDULDQZAJQRJ-OAQYLSRUSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C4[C@H](CC(=O)OC4=CC(=C3C2=O)OC)C5=CC6=C7C(=CC=C6)CCCN7C5=O
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
