3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 95 0 1 0 0 0 0 0999 V2000
-3.3520 2.4697 1.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0893 0.8443 0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9185 1.1558 0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 -2.2843 -2.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 -0.9277 1.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -3.2863 -1.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 -3.6460 0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 -4.6371 0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 0.9397 -0.4468 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4796 2.3397 -1.1288 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4825 1.1328 0.5891 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6969 3.2831 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7107 2.2869 -2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6402 1.1195 -1.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6762 -0.2045 -1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8166 1.1288 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8737 -0.1458 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5042 0.1436 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6128 4.4747 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 3.8696 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 -1.3370 -1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2251 -0.1674 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4821 -1.2365 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7223 -1.2626 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 -0.0981 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4854 -2.2319 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 -2.3141 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -1.0871 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 -2.1576 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.0424 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 -2.2814 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 -3.1815 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 -3.6442 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1780 -1.9286 0.9805 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6054 2.3226 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 -3.0688 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 -1.1898 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 -2.4871 2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 3.3203 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 -0.6614 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 3.2403 2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 4.5760 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4807 0.0546 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7471 1.3725 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7429 2.3220 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0070 2.0278 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5825 2.6391 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 2.1160 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2679 3.2210 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5977 1.1429 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 -0.8990 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6049 0.2616 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3286 0.3927 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 5.0412 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6527 4.1677 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 5.1657 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8773 3.1024 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7860 4.3402 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6763 4.6190 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 -1.4048 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 1.2069 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 0.7773 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2604 -1.2796 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 -2.7616 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7164 -2.8372 3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 -4.0166 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 -3.1440 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 2.4570 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 -3.8324 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6423 -0.3464 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3072 -1.8537 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6492 -1.6809 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 -3.2125 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 -2.9780 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 -4.5287 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 -0.0166 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 -1.4792 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2075 2.9834 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1243 4.2118 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 2.5216 3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3561 5.4540 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7578 4.6775 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 4.5729 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2442 -0.5901 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 1.8360 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2921 2.9350 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2403 2.9927 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6937 1.2993 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5292 2.5195 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7749 2.7770 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 34 1 0 0 0 0
6 26 1 0 0 0 0
6 67 1 0 0 0 0
7 33 1 0 0 0 0
7 75 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 47 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 50 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
17 51 1 0 0 0 0
18 24 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 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
20 59 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 60 1 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 29 2 0 0 0 0
27 31 1 0 0 0 0
27 33 1 0 0 0 0
28 29 1 0 0 0 0
29 32 1 0 0 0 0
30 35 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 36 2 0 0 0 0
32 66 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
37 40 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
40 43 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 44 2 0 0 0 0
43 84 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
45 87 1 0 0 0 0
46 88 1 0 0 0 0
46 89 1 0 0 0 0
46 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
4.2 InChl
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+/t23-,27+,36-,37+,38-/m1/s1
4.3 InChlKey
GEZHEQNLKAOMCA-GXSDCXQCSA-N
4.4 Canonical SMILES
CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C
4.5 lsomeric SMILES
CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(\C)/C(=O)O)O)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
