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
-3.4347 -1.9637 -1.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1235 -0.7521 0.8713 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 2.8680 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 1.7022 1.8647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9298 0.7658 -0.3231 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6574 -0.4228 0.4085 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5542 0.2498 -0.8038 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2285 -0.3121 0.6548 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9183 0.1843 -0.6637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7886 1.2270 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2959 -0.4490 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 -0.5826 0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5594 0.6484 -0.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2587 1.4687 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 1.4535 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8556 -0.8490 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4857 0.2684 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 -1.7495 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8712 1.1582 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7722 1.9881 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 -1.9405 -0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6250 -0.9011 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 -0.7780 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 0.5770 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0466 0.3491 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 -2.0326 0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1715 -2.0623 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 -0.8262 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 -0.6617 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 1.7807 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1833 0.1621 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9090 1.6175 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 -3.1713 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7881 -3.0304 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2755 4.0158 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 -1.2665 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 -0.5929 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 2.1399 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 0.4743 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0985 -0.5909 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 1.7917 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 2.2977 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 1.8133 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3405 2.3021 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 -0.1655 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 -1.8406 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1064 -2.5182 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 -1.9173 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 2.0696 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9802 0.4295 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 1.8368 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5198 2.8996 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6849 2.2269 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -1.3484 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0037 -0.3341 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 -1.1533 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 -1.6585 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5379 1.6442 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6141 0.3705 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 0.3798 2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 -0.0536 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6730 1.2486 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9255 -2.3936 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1266 -2.5513 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6656 -2.7629 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5815 -0.2550 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7204 -0.7724 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8997 0.9849 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2743 0.1710 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9165 -0.7784 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 1.7676 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0050 1.6989 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5615 2.4743 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6507 -3.1849 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 -4.1019 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6069 -3.2103 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9443 -2.6936 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7752 -3.1448 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3289 -4.0224 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6384 -2.8649 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7876 4.8098 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2725 4.3629 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8545 3.7798 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 80 1 0 0 0 0
2 28 2 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 10 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 11 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 18 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 22 2 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
13 30 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 22 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 28 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 27 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 26 1 0 0 0 0
21 33 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 34 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 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 (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate
4.2 InChl
InChI=1S/C31H48O4/c1-19-11-16-31(25(33)35-8)18-17-28(5)20(24(31)30(19,7)34)9-10-22-27(4)14-13-23(32)26(2,3)21(27)12-15-29(22,28)6/h9,19,21-22,24,34H,10-18H2,1-8H3/t19-,21+,22-,24-,27+,28-,29-,30-,31+/m1/s1
4.3 InChlKey
GPXGNEOCDRUGFF-PHYBDTGBSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1(C)O)C)C(=O)OC
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@]1(C)O)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
