3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96 99 0 1 0 0 0 0 0999 V2000
0.2594 2.0846 1.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6126 0.3409 -1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 1.4372 0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4764 3.3061 2.4808 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 -1.5429 0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 -3.0633 -1.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -3.7637 0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 2.3549 4.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9209 4.1637 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 -2.0996 2.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -4.5389 -2.2367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6332 -0.0184 0.7960 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8359 0.9211 1.6683 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8689 0.3905 -0.7128 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3141 2.3233 2.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3050 1.8934 -0.8305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2470 2.4084 0.2725 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5083 3.0613 1.4519 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8275 -0.6839 -1.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0786 -1.4597 0.9477 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0323 -2.4957 0.3306 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3288 -2.1460 -1.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7702 2.9050 3.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9230 2.4096 -2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1199 3.3907 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0388 -0.5153 -2.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 3.2688 -1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 -2.6315 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7109 4.0212 -2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 -3.0712 2.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 -2.3736 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 -1.8724 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -4.2203 -2.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 -1.9074 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 -5.0751 -2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 -2.2084 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8917 -2.2468 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0637 -2.5474 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3790 -2.5679 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4457 -1.6766 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1030 -0.1824 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7943 0.5192 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5683 2.0266 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3688 2.6756 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1118 4.1819 -1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8902 4.8243 -3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6092 -0.0539 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 0.4031 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 2.4974 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 4.0456 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8157 -0.5381 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 -1.6651 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4030 -2.2590 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 2.6663 3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 3.9948 3.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5039 2.1899 -3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 0.7379 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 0.3092 -3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 -0.3737 -3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 -1.3903 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6739 1.1053 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1463 3.9114 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 -3.8218 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 2.7478 5.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 5.0988 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3710 3.7998 -3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7719 3.7604 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 -2.2839 3.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 -3.9744 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 -3.3149 3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3521 -2.4862 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7975 -2.0814 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4046 -1.6782 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 -4.5494 -3.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 -6.0029 -3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 -5.3257 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6848 -2.4332 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 -2.0028 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0942 -2.7978 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2532 -2.2887 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7472 -3.6013 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6460 -2.0325 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3818 -1.7974 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9518 0.3288 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2540 -0.0381 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9047 0.0695 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6274 0.3406 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4297 2.4866 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6907 2.2108 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2552 2.4937 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5233 2.1941 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2318 4.3701 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9617 4.6719 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 4.6876 -3.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7122 5.8984 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 4.3844 -3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 57 1 0 0 0 0
3 17 1 0 0 0 0
3 61 1 0 0 0 0
4 18 1 0 0 0 0
4 62 1 0 0 0 0
5 20 1 0 0 0 0
5 32 1 0 0 0 0
6 22 1 0 0 0 0
6 33 1 0 0 0 0
7 21 1 0 0 0 0
7 63 1 0 0 0 0
8 23 1 0 0 0 0
8 64 1 0 0 0 0
9 25 2 0 0 0 0
10 32 2 0 0 0 0
11 33 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 2 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 37 1 0 0 0 0
36 77 1 0 0 0 0
37 38 2 0 0 0 0
37 78 1 0 0 0 0
38 39 1 0 0 0 0
38 79 1 0 0 0 0
39 40 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
40 41 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
41 42 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
42 43 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
43 44 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
44 45 1 0 0 0 0
44 90 1 0 0 0 0
44 91 1 0 0 0 0
45 46 1 0 0 0 0
45 92 1 0 0 0 0
45 93 1 0 0 0 0
46 94 1 0 0 0 0
46 95 1 0 0 0 0
46 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate
4.2 InChl
InChI=1S/C35H50O11/c1-7-8-9-10-11-12-13-14-15-16-17-25(38)45-30-26-29-32(19-36,46-29)31(40)35(43)24(18-21(4)27(35)39)34(26,42)22(5)28(44-23(6)37)33(30,41)20(2)3/h14-18,22,24,26,28-31,36,40-43H,2,7-13,19H2,1,3-6H3/b15-14+,17-16+/t22-,24+,26+,28-,29+,30-,31-,32+,33+,34+,35-/m1/s1
4.3 InChlKey
CEEFNBYRKPOUJV-GBSKIJSSSA-N
4.4 Canonical SMILES
CCCCCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@H]3[C@](O3)([C@H]([C@]4([C@H]([C@]2([C@@H]([C@H]([C@]1(C(=C)C)O)OC(=O)C)C)O)C=C(C4=O)C)O)O)CO
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
