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
5.2754 -1.0108 -0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2843 -1.8767 1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5747 -2.1961 -1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 2.9759 0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 1.9354 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 1.2459 -0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4054 0.5899 0.8044 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8863 0.1868 0.5288 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3790 0.4734 -0.7031 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0002 1.1208 -0.5512 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7383 1.9006 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 1.3388 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 2.3172 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 -0.6998 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 -0.2373 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 -0.4935 0.5146 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1518 -0.4238 1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3219 1.4828 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 0.0850 -0.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3490 0.7053 -0.1019 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7096 -0.5563 1.1945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4030 2.4041 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5624 1.5923 1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7978 1.0815 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 -0.6055 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0373 -1.9239 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0474 -0.6490 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8682 0.4552 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 1.5665 -2.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0296 2.5732 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5935 -2.0436 0.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2641 -0.8944 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6165 -2.1522 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2108 1.9145 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 -3.0300 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1293 -3.3704 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1186 -2.4177 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8375 -3.3639 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 -0.6415 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 0.3109 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 2.7802 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7978 1.2260 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6028 2.7018 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 3.1576 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 -1.5081 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8733 -1.0565 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8678 -0.4976 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 0.1872 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 -1.4053 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9669 1.6502 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2911 2.4683 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3460 0.3309 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0414 -0.0400 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4762 2.8974 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9578 3.2065 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 2.0712 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8255 1.4434 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4889 2.6341 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 1.4950 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3632 1.9121 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9192 0.2452 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8267 -1.0755 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9213 -0.9173 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 -0.3583 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6914 -1.5682 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3753 1.2339 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2868 0.5276 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7131 2.5495 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6029 0.8094 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1081 1.5207 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0854 2.7857 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 3.4728 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9650 2.4350 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9177 -1.9787 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3552 -0.9938 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0027 -0.9427 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6865 -2.9173 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7076 -4.0320 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3187 -3.0335 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8576 -3.5126 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2238 -3.3911 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7725 -4.2307 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 -3.1361 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4015 -3.2920 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4314 -2.5729 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6940 -1.5702 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0264 -4.2415 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -3.6012 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7594 -3.1780 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8049 3.7676 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 33 1 0 0 0 0
2 21 1 0 0 0 0
2 33 1 0 0 0 0
3 26 1 0 0 0 0
3 83 1 0 0 0 0
4 34 1 0 0 0 0
4 90 1 0 0 0 0
5 34 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 17 1 0 0 0 0
8 39 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 19 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 21 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 25 2 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
16 47 1 0 0 0 0
17 25 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 24 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 28 1 0 0 0 0
20 34 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
26 31 1 0 0 0 0
26 35 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 32 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 37 1 0 0 0 0
33 38 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S,8R,9R,10S,14R,15R,17R,21S,23R)-9-hydroxy-1,2,8,9,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acid
4.2 InChl
InChI=1S/C33H52O5/c1-19-12-15-33(26(34)35)17-16-30(7)20(24(33)32(19,9)36)10-11-23-29(6)18-21-25(38-28(4,5)37-21)27(2,3)22(29)13-14-31(23,30)8/h10,19,21-25,36H,11-18H2,1-9H3,(H,34,35)/t19-,21-,22+,23-,24-,25-,29+,30-,31-,32-,33+/m1/s1
4.3 InChlKey
UKGZFGGRLJUNFM-LIOKCZDNSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC6C(C5(C)C)OC(O6)(C)C)C)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]6[C@H](C5(C)C)OC(O6)(C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)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
