3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
0.2468 -1.8153 0.7882 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 -5.7949 0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 1.2954 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 -4.6675 1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 -0.2171 -2.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 3.3687 0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 2.9085 2.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1534 -2.8908 -0.6039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7787 -3.5876 -0.5203 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2894 -3.9262 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 -4.8419 0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9053 -5.5677 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 -4.5842 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3477 -2.6172 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 -1.9852 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 0.0509 0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3782 -2.5172 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2785 0.3845 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 -0.6306 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4262 -1.5460 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6097 -0.5001 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 -0.8469 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5099 -1.4629 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1926 1.6551 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3808 -0.9357 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5377 2.2287 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8473 2.3460 0.1753 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8548 3.8779 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6334 4.4702 -0.7758 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0003 2.4173 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0294 1.8839 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8531 1.6544 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 4.1110 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 5.9933 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 2.5271 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 3.4006 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0671 0.3806 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 3.2026 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 2.7785 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 -2.2641 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6225 -4.1839 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2635 -3.4211 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2409 -4.5281 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4118 -4.2478 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 -6.2880 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 -6.1388 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0887 -2.5487 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5368 -1.1662 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2579 -1.5338 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -3.1488 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2495 -6.3661 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9820 -0.2912 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6428 -2.0823 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4282 -0.5564 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9003 -1.9196 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4175 -1.0778 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 2.0580 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7633 4.1557 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9448 4.3631 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6185 4.0768 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9769 2.1941 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9682 2.3907 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0008 1.9427 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7903 0.5670 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7683 1.8867 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 4.5106 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 6.4858 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8476 6.3877 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 6.2774 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 2.0606 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1065 0.0177 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 -0.1702 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 0.1423 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 3.6548 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1792 1.6860 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0327 3.0323 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2988 3.1172 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 51 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 13 2 0 0 0 0
5 21 2 0 0 0 0
6 26 2 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 40 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
14 17 2 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 25 1 0 0 0 0
17 20 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
21 23 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 30 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
29 60 1 0 0 0 0
30 35 1 0 0 0 0
31 37 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 36 2 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 38 2 0 0 0 0
35 70 1 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione
4.2 InChl
InChI=1S/C32H38O7/c1-7-17(2)10-19(4)11-18(3)8-9-24(34)29-30-23-16-38-26(28-20(5)12-22(33)15-25(28)35)13-21(23)14-27(36)32(30,6)39-31(29)37/h8-9,11,13-14,16-17,19-20,22,28,33H,7,10,12,15H2,1-6H3/b9-8+,18-11+/t17?,19?,20-,22+,28+,32+/m0/s1
4.3 InChlKey
FERMTFXLLHKKDC-SBRYHICJSA-N
4.4 Canonical SMILES
CCC(C)CC(C)/C=C(\C)/C=C/C(=O)C1=C2C3=COC(=CC3=CC(=O)[C@]2(OC1=O)C)[C@@H]4[C@H](C[C@H](CC4=O)O)C
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
