3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
-1.8483 1.6222 1.9065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 2.3551 -1.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 2.2981 -1.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3099 -1.1075 -1.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9181 -1.9289 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3418 1.0470 0.6638 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1589 -0.1501 0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2426 2.2442 0.6918 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1955 0.9977 0.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6488 0.2996 0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6453 -0.4999 0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6238 1.8411 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -1.4043 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2673 -1.3516 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 -0.7239 0.6787 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0011 -0.3420 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8164 1.6120 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 1.8060 1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7552 -0.4779 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9291 0.2896 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 1.3449 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 -0.6659 2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4868 -2.1382 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4171 -0.0428 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3909 -1.6464 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3497 -0.1907 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6724 -2.5244 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 -1.5282 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3424 0.8111 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8024 0.1441 -2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3288 -1.9900 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 3.2329 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 0.1671 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 -0.8648 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7652 2.1027 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3980 2.3444 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 -2.2968 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 -1.5634 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2764 -0.9309 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0933 -2.3792 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3754 0.5271 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 -0.4707 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 -1.2235 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 1.3090 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 1.9991 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 2.8065 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 0.3503 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 -1.2239 2.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7198 -1.1078 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 -2.9014 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 -2.1750 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2142 0.5850 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 -3.5493 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 0.5864 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1542 1.8812 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3987 0.6326 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0607 -0.3188 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8949 1.2001 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7713 -0.3160 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1815 2.9480 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0493 -2.7906 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 17 2 0 0 0 0
3 21 1 0 0 0 0
3 60 1 0 0 0 0
4 26 1 0 0 0 0
4 31 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 26 2 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 2 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R,6S,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
4.2 InChl
InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3/t15-,16+,18+,23+,24-,25-,26+/m0/s1
4.3 InChlKey
OQMUOVSEPOBWMK-BWLMZZBKSA-N
4.4 Canonical SMILES
CC1(C(=O)C=CC2(C1=C(C(=O)C3(C2CCC4(C35C(O5)CC4C6=COC=C6)C)C)O)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C(C4=C(C(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=COC=C6)C)O)(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
