3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
1.2623 1.4570 0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7643 0.0523 2.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0988 1.4404 -1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4913 -0.1101 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 1.3664 -0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2375 1.0219 -0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 0.3424 0.0929 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1512 -0.9030 -0.3938 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9280 0.6742 -0.4894 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8270 0.6072 1.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8782 -0.5510 -0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3298 -1.0951 0.6409 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7694 -0.4693 1.9497 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3206 -0.2763 -0.9393 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1676 -2.0938 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 -1.8192 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5509 1.9475 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 1.0352 -0.3022 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9416 2.2217 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 -0.7494 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2952 -1.4598 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 0.8418 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -0.4907 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -0.1465 -2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6258 -1.6425 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 -0.3690 1.4498 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7957 -1.3484 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 0.8039 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9856 -0.8614 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1456 0.5736 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7641 0.8635 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 0.9744 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 -0.7329 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4855 -2.1682 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 -1.2266 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 -2.3390 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 -2.9902 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0748 -1.7377 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8210 -2.6998 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 2.8100 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 1.8861 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3603 3.1086 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8628 2.5077 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 -1.5818 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8007 -0.7363 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1677 0.1898 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8985 -2.4010 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2356 -1.3042 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8184 1.7406 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3941 0.7314 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9455 -1.0841 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2428 0.0907 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 0.6352 -2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 -2.4552 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 -1.9575 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3093 -0.5043 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0394 0.9237 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7855 0.7683 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6933 -2.4039 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 1.6455 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0482 -0.8824 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8579 -1.5005 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 57 1 0 0 0 0
3 18 1 0 0 0 0
3 58 1 0 0 0 0
4 26 1 0 0 0 0
4 61 1 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 30 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-5,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
4.2 InChl
InChI=1S/C24H32O6/c1-21-8-5-14(25)11-23(21,28)10-7-16-15(21)6-9-22(2)18(13-3-4-17(26)29-12-13)19(27)20-24(16,22)30-20/h3-4,12,14-16,18-20,25,27-28H,5-11H2,1-2H3/t14-,15-,16+,18-,19+,20+,21+,22+,23-,24+/m0/s1
4.3 InChlKey
FRYICJTUIXEEGK-NNWVIVGYSA-N
4.4 Canonical SMILES
CC12CCC(CC1(CCC3C2CCC4(C35C(O5)C(C4C6=COC(=O)C=C6)O)C)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)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
