3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-0.2112 -2.8866 1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7473 -0.4855 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3804 0.7789 0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 0.5065 -1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 2.2721 -0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 0.2813 -2.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 2.0746 -2.4927 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 -2.0847 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 -1.2623 -0.0449 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3416 -0.3697 -0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9255 -1.1460 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -2.3329 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5734 -3.0866 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 -1.2467 2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 -0.7014 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 -3.0555 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 -1.4068 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 -2.5947 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6408 1.6747 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 1.7833 1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 0.2426 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9491 2.9319 2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5805 -0.8858 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 1.0275 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5827 0.2553 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2674 1.0047 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0371 4.2811 1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4904 2.6798 3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 2.3656 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3867 0.3764 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4914 -0.9908 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6250 -1.9816 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3175 -0.0367 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 -3.7434 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5421 -2.5825 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5942 -3.7441 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 -1.8982 3.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 -0.6434 2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2788 -0.5877 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 -3.9825 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 -3.1721 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3909 0.8296 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 1.9300 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5957 2.9626 3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5005 -1.4381 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5037 0.6482 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 4.4523 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 5.0958 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 4.3519 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 2.7160 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5817 1.7062 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7978 3.4427 3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 3.0350 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7595 2.3030 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1978 2.8126 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 0.8976 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1326 -1.6165 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5342 -1.5050 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9525 -0.9221 -2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 19 2 0 0 0 0
6 21 2 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m0/s1
4.3 InChlKey
UFUVJROSOIXJGR-WLISBCLRSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C
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