3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
1.6326 -1.6563 -2.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4571 -0.0811 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1117 1.6248 -1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 2.8621 0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4891 -2.0814 -0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 1.1414 0.2565 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1332 0.3481 0.7129 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0528 0.1700 -0.6639 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5605 0.5477 -0.9797 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9760 0.0389 -0.5694 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3399 1.0539 0.2974 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4312 -0.4901 -0.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0783 1.5565 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2082 0.4558 0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9948 1.1952 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -0.2323 -1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 2.0237 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 -0.0548 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 -0.7143 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 0.6788 1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 -0.7400 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 2.4647 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 -0.9804 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5517 -1.9716 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 1.6503 -2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1784 -0.7240 0.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6378 -0.0565 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7682 -0.7077 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0051 -2.4564 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7103 -1.5279 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9097 0.5734 2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2691 -1.1655 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4212 1.7987 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7669 -2.5096 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9775 -3.8848 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5257 -0.8863 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3840 2.8201 -1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7885 -0.0830 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 -0.7540 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.9961 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1462 1.7044 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 -0.4476 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1579 0.7567 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 2.3722 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4987 1.2197 2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 2.2385 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 0.5975 -2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 -1.0393 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 2.2870 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4273 2.9786 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8614 -1.6396 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0628 -0.7841 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 1.4015 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 -0.2470 2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5742 2.3037 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 3.0833 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 3.1124 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5787 -1.8051 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1004 -0.8909 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5656 -1.3110 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 -2.1367 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 -2.6254 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3152 2.6225 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1320 1.3862 -2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7166 1.8055 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2931 -1.7693 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0908 0.5440 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3038 0.0810 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2098 0.1565 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2019 -1.5826 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7634 -1.8178 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2621 -1.6491 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 0.8554 3.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6279 -0.1389 2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4654 1.4680 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5595 -0.7685 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7150 -1.7418 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 -1.8876 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2657 -3.1785 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7861 -2.8858 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8492 -1.5301 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4729 -4.5791 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4464 -3.9155 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9921 -4.2618 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9366 2.5440 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9999 3.5006 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 3.3033 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8998 0.3349 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6448 -0.7324 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7687 0.7126 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 26 1 0 0 0 0
2 36 1 0 0 0 0
3 33 1 0 0 0 0
3 37 1 0 0 0 0
4 33 2 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 40 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 27 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 21 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 26 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 28 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 29 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 30 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 38 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4aS,6aR,6bR,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
4.2 InChl
InChI=1S/C33H52O5/c1-20(34)38-25-11-12-30(6)23(29(25,4)5)10-13-31(7)24(30)18-22(35)26-21-19-28(2,3)14-16-33(21,27(36)37-9)17-15-32(26,31)8/h21,23-26H,10-19H2,1-9H3/t21-,23?,24?,25-,26-,30-,31+,32+,33-/m0/s1
4.3 InChlKey
WJXGKADQKHUESG-AFFXIZASSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(=O)C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC(=O)[C@H]4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)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
