3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96102 0 1 0 0 0 0 0999 V2000
-1.4057 2.4360 -2.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 1.8001 -0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 -1.7868 0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1347 0.3190 -0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -2.0467 0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -3.9026 1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 3.9739 -1.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 -3.9028 0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3598 -0.3007 -0.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7421 -1.1896 0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 -1.2411 -1.8619 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5725 0.2106 -1.9036 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9229 0.5630 -2.5062 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3034 -1.1956 -1.0665 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3640 -0.0728 -1.5466 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6330 1.2177 -2.5098 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6434 1.3206 -1.6741 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2318 -2.0231 -1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0084 -0.1887 -1.7071 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8104 2.0929 -2.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6695 -1.6987 -1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9479 -1.8938 -3.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 0.0641 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 -2.5913 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1085 0.2776 -4.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 -0.4548 -2.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4177 -0.6375 0.8069 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6725 0.7559 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 -0.0242 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 -2.8786 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 0.5940 0.6380 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2014 1.6506 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 3.1490 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -2.8174 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6959 -0.2745 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3721 0.1962 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0867 3.5145 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4930 -2.4200 2.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8058 -1.2987 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3553 0.7678 1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8997 -0.2478 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0689 -1.8247 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 -1.0613 2.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 2.5155 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 4.8572 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8784 -3.3480 3.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 2.8591 3.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 5.2007 2.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8962 -3.2160 4.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 4.2017 3.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6676 0.4956 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -0.8899 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3731 0.9852 -3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 2.0388 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0573 -3.0921 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9633 -0.0692 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4145 2.6608 -3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0771 2.4260 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 -2.1746 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 -2.1637 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1954 -2.6874 -3.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8699 -2.3770 -3.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6814 -1.1780 -4.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 -3.3543 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6334 -2.8243 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3012 0.6911 -4.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0395 0.7364 -4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 -0.7858 -4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -1.2662 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 0.3840 -3.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2714 -0.7685 -3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 -0.4612 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0150 -0.7455 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 0.7837 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 1.5731 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 1.1411 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 2.0053 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6463 2.5482 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 -1.6310 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7199 1.6572 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3691 1.0712 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9947 0.0144 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2952 0.3486 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6109 -2.6127 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9464 -0.8301 3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5358 -0.2801 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 -0.9812 2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 1.4588 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 5.6504 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2450 -4.3127 3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8442 2.0814 4.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 6.2459 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 -3.9878 5.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 -3.3688 5.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 -2.2493 5.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 4.4692 4.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 18 1 0 0 0 0
3 34 1 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 30 2 0 0 0 0
7 33 2 0 0 0 0
8 34 2 0 0 0 0
9 36 2 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 51 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 52 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
18 21 1 0 0 0 0
18 55 1 0 0 0 0
19 21 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 30 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 29 1 0 0 0 0
27 72 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
31 35 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 41 2 0 0 0 0
36 40 1 0 0 0 0
37 44 2 0 0 0 0
37 45 1 0 0 0 0
38 43 1 0 0 0 0
38 46 2 0 0 0 0
39 42 2 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 83 1 0 0 0 0
42 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
44 47 1 0 0 0 0
44 88 1 0 0 0 0
45 48 2 0 0 0 0
45 89 1 0 0 0 0
46 49 1 0 0 0 0
46 90 1 0 0 0 0
47 50 2 0 0 0 0
47 91 1 0 0 0 0
48 50 1 0 0 0 0
48 92 1 0 0 0 0
49 93 1 0 0 0 0
49 94 1 0 0 0 0
49 95 1 0 0 0 0
50 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-19-[(E)-2-methylbut-2-enoyl]oxy-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate
4.2 InChl
InChI=1S/C40H46O10/c1-8-21(2)36(43)49-30-18-29(47-23(4)41)38(5)20-46-33-34(38)39(30,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,7)35(33)50-37(44)24-12-10-9-11-13-24/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3/b21-8+/t26-,27+,28-,29-,30+,33-,34+,35-,38-,39+,40-/m1/s1
4.3 InChlKey
YEENTMJDONCLMX-MSEKIEPGSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4CC(=O)O[C@H]5C[C@H](C(=C5[C@@]4([C@@H]3OC(=O)C6=CC=CC=C6)C)C)C7=COC=C7)C)C)OC(=O)C
4.5 lsomeric SMILES
-
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
