3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 94 0 1 0 0 0 0 0999 V2000
-3.2069 0.1111 -0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 1.2537 -3.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -4.5575 1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 3.6870 0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 2.9237 2.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 -1.9909 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2876 0.7880 1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3139 -0.0776 -0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7796 -0.7127 2.9473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 3.6233 3.6361 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2281 -1.8869 2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 -2.6101 -1.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3589 -3.3176 -1.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3865 -3.8044 -0.9428 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2873 -1.2259 -1.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0610 -2.2859 0.1899 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7450 1.6456 -3.5035 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4340 0.9900 -2.8121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9153 -3.4526 0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2869 2.7393 -2.6227 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6709 -4.7915 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 -0.2813 -0.5868 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4746 2.7879 -1.3247 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2214 -0.5140 -2.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5017 1.6132 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 3.0743 -3.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 1.0172 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0442 -1.8914 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1242 -1.0465 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 -3.5809 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3950 2.5105 -0.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0630 -3.0388 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 1.6345 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 1.9644 1.1583 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2564 4.1374 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -1.0352 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 -0.2903 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6143 2.2258 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 -1.6872 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 2.9877 2.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0863 2.3914 1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8538 -1.4966 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -0.3989 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4683 -0.4717 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1017 0.5625 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8081 1.7776 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6943 -2.8454 -2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 -3.6032 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 -1.4469 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 -1.4018 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4331 0.9716 -3.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3573 2.8377 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 -5.2487 -2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -5.4671 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 -0.9924 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 -0.6696 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 3.3679 -4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 3.5691 -4.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5237 -1.3326 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 -2.7845 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 -3.1039 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7881 -4.4245 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2013 -3.9936 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 1.7606 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 -3.8913 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6787 -2.7142 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 4.2772 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 4.9732 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0512 4.2304 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5306 0.8099 -4.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 -5.2841 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6448 3.9502 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4647 -2.2642 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9019 -2.3685 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 0.9650 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3542 3.4148 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5375 2.2163 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5325 1.7126 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2482 -1.1918 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -1.4939 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 -0.1847 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2136 0.1691 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0752 0.5008 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6941 1.9287 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4070 2.6673 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8757 1.7118 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 37 1 0 0 0 0
2 18 1 0 0 0 0
2 70 1 0 0 0 0
3 19 1 0 0 0 0
3 71 1 0 0 0 0
4 31 1 0 0 0 0
4 72 1 0 0 0 0
5 34 1 0 0 0 0
5 40 1 0 0 0 0
6 32 1 0 0 0 0
6 42 1 0 0 0 0
7 34 1 0 0 0 0
7 75 1 0 0 0 0
8 37 2 0 0 0 0
9 39 1 0 0 0 0
9 79 1 0 0 0 0
10 40 2 0 0 0 0
11 42 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 47 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 48 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
15 49 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 26 1 0 0 0 0
17 51 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
23 25 1 0 0 0 0
23 31 1 0 0 0 0
23 35 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 2 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 33 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 36 2 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 38 2 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 37 1 0 0 0 0
36 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
45 46 1 0 0 0 0
45 83 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-9,16,21,22-tetrahydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C35H40O11/c1-6-13(2)26(37)44-12-33(42)20-7-17(20)30(4)21(33)9-16-15(11-36)28(39)45-34(16)22(30)10-32(41)19-8-18(19)31(5)25(32)24(34)23-14(3)27(38)46-35(23,43)29(31)40/h6,17-22,29,36,40-43H,7-12H2,1-5H3/b13-6+/t17-,18-,19+,20+,21-,22+,29-,30+,31+,32+,33+,34+,35+/m1/s1
4.3 InChlKey
JDNYCIQWGHMSPJ-ANOWQDLRSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C9=C(C(=O)OC9(C8O)O)C)C)O)CO)C)O
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3C[C@@]6([C@H]7C[C@H]7[C@]8(C6=C5C9=C(C(=O)O[C@@]9([C@@H]8O)O)C)C)O)CO)C)O
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
