3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 92 0 1 0 0 0 0 0999 V2000
-3.7547 1.8862 -2.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2593 -0.4995 -2.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4465 2.1973 0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3154 3.9496 -1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4760 -2.2653 3.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4525 -1.7285 1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 3.0772 2.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2239 -4.3754 -0.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9789 1.7855 0.9611 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3781 2.0766 -0.4894 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7288 -0.7182 0.3134 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6419 0.2307 0.9872 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6541 3.5036 -0.9417 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5454 1.3066 -1.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2531 -0.1861 -1.0668 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7215 2.6928 1.2417 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3811 4.3374 -0.6899 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0541 -1.9301 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 3.1621 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 4.1674 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4566 -1.5593 -1.5705 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0642 2.1437 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1863 -0.2800 2.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 -1.0383 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8639 4.2223 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9912 -3.2489 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 -2.8705 -2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 -3.9582 -1.2399 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2986 -1.4863 2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -4.0401 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 -4.3948 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 2.4660 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 -5.6604 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1191 -3.6492 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7100 1.8801 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7848 -5.5980 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 -3.4662 3.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 2.0069 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 1.4778 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9733 0.4604 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4192 1.9942 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -0.0406 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5191 1.4934 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3461 0.4760 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 1.7566 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 0.1550 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4616 1.4723 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 -0.7177 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5519 2.6964 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 5.3967 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 3.9075 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1735 3.0157 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0678 4.6912 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 4.6770 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 -1.1921 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8917 1.6379 2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 1.8848 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0768 3.2079 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 -0.4943 3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5771 0.4741 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5429 -0.1564 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 -1.4621 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5943 -1.7702 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0723 5.1530 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7811 3.6274 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 4.5115 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7635 -2.9363 -3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 -2.9511 -2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 -4.8128 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 4.5250 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 -4.5957 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7350 -3.4183 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7406 -4.7624 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1978 -6.5133 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3223 -2.6446 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4168 1.3805 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 -6.2999 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 -4.1480 4.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 -3.2304 3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 -3.9607 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 2.5416 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0051 0.0138 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5728 2.7881 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9398 -0.8361 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5103 1.8954 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2027 0.0852 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 70 1 0 0 0 0
5 29 1 0 0 0 0
5 37 1 0 0 0 0
6 29 2 0 0 0 0
7 32 2 0 0 0 0
8 34 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 24 1 0 0 0 0
12 23 1 0 0 0 0
12 46 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
17 20 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 26 2 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
21 27 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 29 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 31 1 0 0 0 0
28 69 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 35 1 0 0 0 0
33 36 2 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
35 38 2 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 39 1 0 0 0 0
38 81 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 82 1 0 0 0 0
41 43 2 0 0 0 0
41 83 1 0 0 0 0
42 44 2 0 0 0 0
42 84 1 0 0 0 0
43 44 1 0 0 0 0
43 85 1 0 0 0 0
44 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C36H42O8/c1-20-23(22-13-14-41-18-22)15-24-30(20)36(4)25(16-29(39)40-5)35(3)27(44-28(38)12-11-21-9-7-6-8-10-21)17-26(37)34(2)19-42-31(32(34)35)33(36)43-24/h6-14,18,23-27,31-33,37H,15-17,19H2,1-5H3/b12-11+/t23-,24-,25-,26-,27+,31-,32+,33-,34-,35+,36-/m1/s1
4.3 InChlKey
FCOMMYNXUJVOPV-VSCMBUAFSA-N
4.4 Canonical SMILES
CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)O)OC(=O)C=CC7=CC=CC=C7)C)CC(=O)OC)C
4.5 lsomeric SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]4OC6)C)O)OC(=O)/C=C/C7=CC=CC=C7)C)CC(=O)OC)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
