3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
4.6137 1.2348 0.7695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1537 1.3694 -1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 2.1672 1.4055 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6266 -0.5987 0.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9257 1.1352 -1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5214 -2.9766 -0.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 -0.5630 -1.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2645 -2.3265 -2.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 1.2896 0.0713 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4628 1.7921 -0.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9449 -0.2741 -0.0043 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5439 0.0287 -0.0338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5964 1.2196 0.7274 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3742 -0.8994 0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2987 1.4061 -0.6075 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9265 1.8937 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 2.0022 0.3084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7717 -0.9226 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 -0.3081 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 3.2934 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3540 3.3897 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9115 -0.5840 -0.2407 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7479 1.3538 -0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2781 1.5365 2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5004 -1.2640 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 -2.2370 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9015 -1.9637 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8053 -2.7127 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2649 -0.0005 -0.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9038 2.2692 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1188 0.1274 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7363 -1.2076 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7824 -1.6852 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0008 -2.0892 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 -1.4279 2.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5656 -3.4678 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 1.6015 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 -0.5256 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0424 1.8593 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 1.6511 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 2.9863 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9735 -0.8536 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 -1.9932 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8027 -0.5995 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3028 -0.7871 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 3.8405 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 3.7435 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 4.2002 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 3.6716 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4913 0.0410 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0135 1.0538 2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7034 1.1866 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 2.6099 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5066 -1.6187 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2954 -0.3977 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8219 -2.0755 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 1.9605 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8480 -2.3670 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2692 3.0085 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -3.7032 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 -0.8012 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5713 1.7721 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5253 2.6079 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 3.1572 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6884 0.3207 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 0.7096 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9312 0.8560 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5011 0.3119 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 -1.5771 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6763 -2.2860 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5398 -0.5540 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 -3.8432 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0519 -4.1849 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6316 -3.4793 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 57 1 0 0 0 0
3 17 1 0 0 0 0
3 59 1 0 0 0 0
4 22 1 0 0 0 0
4 65 1 0 0 0 0
5 23 1 0 0 0 0
5 66 1 0 0 0 0
6 26 2 0 0 0 0
7 29 1 0 0 0 0
7 33 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 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 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 58 1 0 0 0 0
28 60 1 0 0 0 0
29 31 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
4.2 InChl
InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1
4.3 InChlKey
UPBUGICUKQIKTJ-KABTZXSUSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)O)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)O)C
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
