3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
0.4797 -2.8758 -0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 -0.4807 0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 0.4797 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4797 2.8761 -0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4020 -1.4354 1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 -1.3948 -1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 1.4028 -1.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 1.4285 1.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 -2.4597 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4606 -1.7690 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 1.7681 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7694 2.4603 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 -3.1518 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1523 -0.5528 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1543 0.5533 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 3.1515 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 -1.9893 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9885 -1.4126 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 1.4156 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 1.9863 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7826 -2.7955 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7953 -2.7817 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7936 2.7815 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 2.7949 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3480 -4.1717 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1707 -0.3469 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1746 0.3498 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3469 4.1695 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 -3.8031 2.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8016 -2.5733 -2.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8017 2.5751 -2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 3.8009 2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 -4.4902 2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 -1.3600 -2.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 1.3635 -2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 4.4870 2.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7489 -2.2984 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 -3.7482 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2947 3.7468 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7488 2.2983 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 -4.7130 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 0.5944 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7176 -0.5904 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5946 4.7101 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 -4.0586 3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0562 -3.3645 -3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0555 3.3669 -3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 4.0556 3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2102 -5.2769 3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2738 -1.2080 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2784 1.2133 -3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 5.2723 3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 21 2 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 22 2 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 23 2 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 24 2 0 0 0 0
13 25 2 0 0 0 0
14 26 2 0 0 0 0
15 27 2 0 0 0 0
16 28 2 0 0 0 0
21 29 1 0 0 0 0
21 37 1 0 0 0 0
22 30 1 0 0 0 0
22 38 1 0 0 0 0
23 31 1 0 0 0 0
23 39 1 0 0 0 0
24 32 1 0 0 0 0
24 40 1 0 0 0 0
25 33 1 0 0 0 0
25 41 1 0 0 0 0
26 34 1 0 0 0 0
26 42 1 0 0 0 0
27 35 1 0 0 0 0
27 43 1 0 0 0 0
28 36 1 0 0 0 0
28 44 1 0 0 0 0
29 33 2 0 0 0 0
29 45 1 0 0 0 0
30 34 2 0 0 0 0
30 46 1 0 0 0 0
31 35 2 0 0 0 0
31 47 1 0 0 0 0
32 36 2 0 0 0 0
32 48 1 0 0 0 0
33 49 1 0 0 0 0
34 50 1 0 0 0 0
35 51 1 0 0 0 0
36 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,10,18,26-tetraoxapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4,6,8,12,14,16,20,22,24,28,30-dodecaene-3,11,19,27-tetrone
4.2 InChl
InChI=1S/C28H16O8/c29-25-17-9-1-5-13-21(17)33-26(30)19-11-3-7-15-23(19)35-28(32)20-12-4-8-16-24(20)36-27(31)18-10-2-6-14-22(18)34-25/h1-16H
4.3 InChlKey
CXYDCKACBCGGRF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC3=CC=CC=C3C(=O)OC4=CC=CC=C4C(=O)OC5=CC=CC=C5C(=O)O2
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
