3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
-2.1137 -3.8170 -0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 -0.0996 -1.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 1.1238 -2.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 -3.7929 -1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2613 -4.0806 1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 -2.0420 1.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0776 2.5975 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8912 1.7064 -0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 -1.2052 -1.5139 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5076 -0.3322 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5947 -1.9257 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5419 -2.2425 -2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 0.8924 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5101 2.9094 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 -3.2029 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 -1.3604 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 1.3988 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6947 -0.6168 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 0.2448 1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4794 3.8737 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 -3.3229 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 -2.0726 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 -3.9173 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 -3.3504 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8562 2.2126 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6705 -0.0840 2.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 5.0997 -2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4872 4.3138 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 -1.4600 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1719 -0.1041 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0262 1.8804 3.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4342 0.7332 3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 0.4507 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4565 0.6023 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5075 1.8441 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6225 0.0308 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7244 2.5145 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8393 0.7010 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8903 1.9429 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2304 1.9559 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 -0.5918 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 -2.7376 -3.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 -1.7611 -2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1830 3.4458 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1498 2.5592 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 -1.4926 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9057 3.4024 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 -4.9055 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3436 3.1283 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2138 -0.9775 3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4041 5.7693 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8424 4.7989 -2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7138 5.6679 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 5.0472 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 4.7778 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 3.4722 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6200 2.5213 3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5660 0.4756 4.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 1.4277 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1058 -3.6100 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6108 2.3040 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5996 -0.9342 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 3.4811 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7057 0.2007 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0846 2.6156 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1492 1.8343 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4417 1.0094 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 33 1 0 0 0 0
3 13 2 0 0 0 0
4 21 2 0 0 0 0
5 24 1 0 0 0 0
5 60 1 0 0 0 0
6 29 2 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 41 1 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 21 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
14 20 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 23 1 0 0 0 0
16 22 2 0 0 0 0
17 19 1 0 0 0 0
17 25 2 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 26 2 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 47 1 0 0 0 0
22 24 1 0 0 0 0
22 29 1 0 0 0 0
23 24 2 0 0 0 0
23 48 1 0 0 0 0
25 31 1 0 0 0 0
25 49 1 0 0 0 0
26 32 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 61 1 0 0 0 0
36 38 2 0 0 0 0
36 62 1 0 0 0 0
37 39 2 0 0 0 0
37 63 1 0 0 0 0
38 39 1 0 0 0 0
38 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10R)-5-hydroxy-3-(4-methoxyphenyl)-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C32H27NO7/c1-17(2)15-33-24-7-5-4-6-19(24)12-22(32(33)37)21-13-27(35)40-26-14-25(34)29-30(36)23(16-39-31(29)28(21)26)18-8-10-20(38-3)11-9-18/h4-12,14,16-17,21,34H,13,15H2,1-3H3/t21-/m0/s1
4.3 InChlKey
WTQALJJLUVNQLC-NRFANRHFSA-N
4.4 Canonical SMILES
CC(C)CN1C2=CC=CC=C2C=C(C1=O)[C@@H]3CC(=O)OC4=C3C5=C(C(=C4)O)C(=O)C(=CO5)C6=CC=C(C=C6)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
