3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 83 0 1 0 0 0 0 0999 V2000
-0.2930 0.1972 2.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 -0.5361 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -3.7834 -1.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 2.6368 -1.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 -1.6183 3.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 1.7115 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 4.5614 -0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1211 -1.3237 -1.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 -0.4590 0.0285 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8763 0.2402 0.4723 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3218 -1.3370 0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0626 -2.5868 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9066 -0.6010 1.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1960 -1.9483 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 -2.0324 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 -0.3426 -0.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8619 0.3875 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 -2.3778 -1.5993 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2376 1.6860 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 -0.4157 -1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0335 1.8816 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 2.5271 -0.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2428 -0.4753 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 -1.1041 -2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7469 -3.6460 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 -3.3757 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 -0.5658 -3.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 2.2052 2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0552 -0.4491 3.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 0.5852 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7861 0.2339 0.5881 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9284 3.7075 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5826 0.5012 4.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6435 -0.1505 -0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3867 1.4108 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0609 3.6938 -2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7412 0.9620 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 0.3909 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 -1.7091 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 -1.3359 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 -2.2141 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0821 -2.6090 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9204 0.6686 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8406 -0.0206 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 0.2990 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6490 -1.9147 -2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 -0.8663 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 0.6207 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 2.3918 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8621 2.0121 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 3.5293 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8393 -1.0460 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1907 -0.9445 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4954 0.5211 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5685 -3.2780 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1101 -4.5034 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0272 -4.0431 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 -3.6835 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 -4.2840 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8404 -2.8256 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 0.4122 -3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -1.2333 -3.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1564 -0.4436 -4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5647 3.2290 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0047 1.6350 3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 -3.9843 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 -0.6201 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 0.8996 4.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -0.0327 5.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 1.3103 4.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6576 -0.3963 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3800 2.3416 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 1.1966 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 1.5988 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4268 3.3897 -3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8803 3.0136 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 4.7033 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1902 1.8730 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3621 0.6278 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7636 1.2022 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0833 -2.0209 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 29 1 0 0 0 0
2 16 1 0 0 0 0
2 30 1 0 0 0 0
3 18 1 0 0 0 0
3 66 1 0 0 0 0
4 22 1 0 0 0 0
4 32 1 0 0 0 0
5 29 2 0 0 0 0
6 30 2 0 0 0 0
7 32 2 0 0 0 0
8 34 1 0 0 0 0
8 81 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 24 2 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 28 2 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 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 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
31 67 1 0 0 0 0
32 36 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 37 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-hydroxy-2-methylbutanoate
4.2 InChl
InChI=1S/C29H44O8/c1-14-12-22(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)21(35-18(5)31)10-11-29(24,9)13-20(33)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3/t15-,17+,20+,21+,22+,24+,25+,26+,29+/m1/s1
4.3 InChlKey
OKVOKMSHJWDUMH-UOIGVGIGSA-N
4.4 Canonical SMILES
CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)O
4.5 lsomeric SMILES
CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)[C@H](C)[C@H](C)O)OC(=O)C)OC(=O)C)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
