3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 94 0 1 0 0 0 0 0999 V2000
-1.3352 1.7353 -1.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0258 -0.9484 -0.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5298 1.0556 -1.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -2.9371 -3.9537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 0.1252 -2.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1313 0.2079 1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 -1.2905 -0.5856 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4127 0.0708 -0.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5219 -2.4800 0.1909 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5070 -1.9087 1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1448 0.2104 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7799 -0.9697 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 -0.0611 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 -3.6110 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5105 -1.0420 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -1.3564 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 -1.5004 -2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1936 1.3459 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 -3.1823 1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 -2.1519 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3911 0.9459 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 -2.8214 -2.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9401 -1.3644 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 -0.6345 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 2.1758 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 -1.9024 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9899 3.4484 -1.5143 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8662 -0.4130 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3745 -2.6232 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 -2.4555 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 4.6833 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 3.3955 -2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2267 -0.7206 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7349 -2.9308 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1994 -2.1167 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 4.8925 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6610 -1.9795 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 3.2224 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 6.1372 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7753 -1.5426 2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 6.3566 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9543 6.1082 2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2418 -1.1728 2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -2.9868 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0031 -2.7179 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5703 1.1477 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 0.2623 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -1.5027 2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4943 -0.5772 2.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6057 -4.2996 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1727 -4.2168 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -1.4878 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3952 -0.6868 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -4.0772 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 -2.8076 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6254 -2.9026 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 -3.6821 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 1.9157 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1259 3.5853 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5329 0.5685 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6695 -3.3772 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5061 -3.2022 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6692 -3.7894 -4.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9253 4.5774 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 5.5822 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1382 2.5678 -3.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 4.3126 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0733 -3.9107 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7395 -3.0331 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3645 -1.4076 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3740 4.0112 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0533 4.9650 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7195 -2.2249 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7631 4.0967 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 2.3365 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3704 3.1222 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0201 7.0114 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 -2.2717 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2126 -0.6493 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6579 1.0203 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7554 5.5259 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3374 6.4349 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 7.2804 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9067 5.2062 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9034 6.9770 2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 6.1371 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3731 -0.4151 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6345 -0.7671 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8402 -2.0494 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 21 2 0 0 0 0
4 22 1 0 0 0 0
4 63 1 0 0 0 0
5 24 2 0 0 0 0
6 33 1 0 0 0 0
6 80 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 44 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 15 2 0 0 0 0
13 21 1 0 0 0 0
14 19 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 23 1 0 0 0 0
16 20 2 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 25 2 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 26 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 30 2 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 59 1 0 0 0 0
28 33 1 0 0 0 0
28 60 1 0 0 0 0
29 34 2 0 0 0 0
29 61 1 0 0 0 0
30 35 1 0 0 0 0
30 62 1 0 0 0 0
31 36 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 38 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 37 2 0 0 0 0
34 37 1 0 0 0 0
34 68 1 0 0 0 0
35 40 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 39 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
39 77 1 0 0 0 0
40 43 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
43 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,6Z,10S,11R,16Z)-6-butylidene-16-[(2R)-2-ethyl-5-methylhexylidene]-2-(2-hydroxyethyl)-12-(3-hydroxyphenyl)-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione
4.2 InChl
InChI=1S/C37H46O6/c1-5-7-11-29-27-14-15-28-26-16-17-37(36(28,18-19-38)32(27)34(40)42-29)30(20-23(6-2)13-12-22(3)4)43-35(41)33(37)31(26)24-9-8-10-25(39)21-24/h8-11,20-23,26,28,38-39H,5-7,12-19H2,1-4H3/b29-11-,30-20-/t23-,26-,28+,36-,37+/m1/s1
4.3 InChlKey
LIDRZKFMCGICBX-NDMSRBJWSA-N
4.4 Canonical SMILES
CCC/C=C\1/C2=C(C(=O)O1)[C@]3([C@@H](CC2)[C@H]4CC[C@@]35/C(=C/[C@H](CC)CCC(C)C)/OC(=O)C5=C4C6=CC(=CC=C6)O)CCO
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
