3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
0.9189 2.8439 0.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 1.5486 -1.5744 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 -2.6174 0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3838 -1.1564 1.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 -0.5591 -0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9785 -0.8799 0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2554 0.4298 0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7078 0.6558 -0.3540 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2504 0.4112 0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4491 -0.6732 -0.6638 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9629 -0.5019 -0.2901 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7065 0.4446 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 -1.8462 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8736 -1.8031 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 -1.5681 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -1.9034 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5391 -0.5166 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 1.5166 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9033 1.8310 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8105 -0.3650 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 0.0916 -2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4415 1.7171 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 1.8314 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 -1.6417 1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0148 1.6003 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0692 0.9444 -0.3045 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6914 0.5394 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4336 1.8430 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4117 -0.0580 2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7305 -1.4874 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0351 -1.1744 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 -1.3371 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8419 2.4948 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 2.8280 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7476 -3.4826 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3454 0.0531 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 1.2174 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7219 -0.0509 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 -2.4894 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -2.4441 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 -2.8162 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8941 -1.4580 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 -1.0936 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1038 -2.5282 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8412 -2.5375 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4070 -2.4254 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0963 2.4742 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6857 1.0594 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 2.3060 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 2.4785 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 0.1242 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3684 -1.2812 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 -0.6608 -2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9644 0.5955 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 0.8341 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 -2.5540 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 -1.9794 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 -1.0265 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 2.5417 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1586 0.9486 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0215 -0.0337 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6057 0.7859 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7778 1.5730 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7642 2.8783 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 0.4117 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 0.2206 2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5366 -1.1377 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5941 -2.1640 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8734 -0.5823 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1218 -1.3254 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0053 -2.4122 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2567 -1.1845 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7589 -1.0413 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3827 3.4264 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8457 2.7341 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9559 1.8349 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 3.7491 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3215 2.4202 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8713 3.1073 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2237 2.4252 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2888 -4.3433 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8370 -3.8380 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3944 -2.9618 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 26 1 0 0 0 0
2 80 1 0 0 0 0
3 30 1 0 0 0 0
3 35 1 0 0 0 0
4 30 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 25 2 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 26 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 28 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4aS,6aR,6bS,10R,12aS,14aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
4.2 InChl
InChI=1S/C31H48O4/c1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6/h17,19,21,23-24,33H,9-16,18H2,1-8H3/t19-,21?,23-,24+,28+,29-,30-,31+/m1/s1
4.3 InChlKey
URHQNWRPERDLCK-DFDYYWNYSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)OC)C
4.5 lsomeric SMILES
C[C@@]12CC[C@]3(CCC(C[C@@H]3[C@H]1C(=O)C=C4[C@]2(CCC5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)C)C(=O)OC
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
