3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
3.1793 -3.2027 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0667 2.3916 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5569 -2.3551 -0.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4336 -2.6872 -0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0807 -0.3238 -0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0547 -1.3687 0.4990 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3737 -1.0816 0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6458 0.5429 0.0815 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1388 0.8598 0.4986 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6377 -2.7625 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0629 -2.4453 -0.4087 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3612 -0.9622 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 1.0278 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 1.4382 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0505 0.0392 -0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7622 -0.9134 -0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9345 -0.0941 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 -1.4412 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5777 0.4150 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4159 2.3730 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3262 -1.8678 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 -1.4616 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 0.4883 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7119 1.9631 -0.6442 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8920 2.7408 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -2.3403 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5737 0.1488 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3916 -0.2995 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2301 0.0216 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8932 0.4305 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7086 1.4609 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1836 2.6258 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9284 3.0234 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9963 3.6162 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 -1.1438 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5861 0.8137 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 -3.1698 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 -3.5195 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 -2.4687 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 1.0113 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4441 1.8117 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7535 1.5229 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6693 2.4631 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7081 0.2897 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7584 -0.7567 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 -0.9940 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8780 0.2510 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 0.6858 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 -0.4953 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 -2.1747 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -1.7652 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 2.9557 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0258 2.7000 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1382 -2.9341 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 1.0459 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5732 -0.5767 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 0.7203 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3902 2.2520 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 2.6370 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9907 3.8140 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9937 1.0789 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7787 -0.1578 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9086 -0.1753 -2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5102 -1.3697 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4028 0.1149 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3245 0.0464 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9982 0.6784 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9730 -1.0005 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4994 -0.4788 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6680 0.7281 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0936 3.3488 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9396 1.2137 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7227 3.6874 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9213 2.1737 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9799 3.5637 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9884 3.7380 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4963 4.5900 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1337 3.2922 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 26 1 0 0 0 0
2 24 1 0 0 0 0
2 71 1 0 0 0 0
3 22 2 0 0 0 0
4 26 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 17 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
12 21 2 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 44 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 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 25 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
27 30 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
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 2 0 0 0 0
31 72 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S,7R,8S,9S,12R,13R,16S,18R)-16-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-dione
4.2 InChl
InChI=1S/C30H44O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22-25,32H,8,10-14,16H2,1-7H3/t18-,19+,22+,23+,24-,25+,28-,29+,30-/m1/s1
4.3 InChlKey
OWDAIHNVLSQWBW-SQAWLGPQSA-N
4.4 Canonical SMILES
CC(=CCCC1C2C(CC3(C2(CCC4C3=CC(=O)C5C4(CCC(C5(C)C)O)C)C)C)OC1=O)C
4.5 lsomeric SMILES
CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)OC1=O)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
