3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
6.0194 -2.3276 1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9951 -0.8764 1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3121 -0.3425 -0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8311 -0.6296 -0.2009 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0523 -1.0510 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8501 1.0976 0.2342 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4379 1.4097 -0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8314 0.5172 -0.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3865 -1.2018 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5216 0.2209 0.0169 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3470 -1.7551 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 2.1396 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1319 -0.9953 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 1.7944 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1152 0.0311 0.6375 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9087 0.8351 -0.3136 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2880 2.5848 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8800 -1.8383 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 2.2941 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5171 1.7616 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4917 -1.4224 0.2431 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4988 -0.2151 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 0.1245 0.2418 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2937 0.9674 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 0.8852 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 -1.3311 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6726 0.2643 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7027 -0.1295 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9910 -0.7601 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1798 0.1142 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1297 -2.1661 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 -2.1051 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2306 -0.5278 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 1.1521 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 0.7811 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5928 -2.2673 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 -1.0254 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0039 -1.6019 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9446 -2.7212 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5953 3.1326 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 2.1923 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5632 -0.9261 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 -1.9210 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9397 2.6309 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 1.6863 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9320 0.0625 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 0.8651 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 3.5613 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 2.6294 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 -2.8660 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 -1.1963 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3033 2.4561 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 2.9819 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 2.7266 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4630 1.8626 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 1.0249 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5791 -1.5507 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 0.6030 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 -0.5809 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 -1.0388 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 0.1163 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5161 1.0002 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1956 0.6295 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0900 1.9875 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4589 -2.0942 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4719 0.9562 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3862 1.9137 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9805 -1.4052 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1351 -1.7983 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 -1.9630 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7222 0.1541 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6193 0.0028 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1080 1.1087 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1226 -0.3194 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2453 0.2372 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3032 -2.8096 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1456 -2.1512 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0505 -2.6474 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8360 -1.2853 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 65 1 0 0 0 0
2 29 1 0 0 0 0
2 79 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 28 2 0 0 0 0
27 71 1 0 0 0 0
28 29 1 0 0 0 0
28 72 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C29H48O2/c1-19(8-7-13-25(3,4)31)21-11-14-27(6)24-10-9-22-20(2)23(30)12-15-28(22)18-29(24,28)17-16-26(21,27)5/h7,13,19-24,30-31H,8-12,14-18H2,1-6H3/b13-7+/t19-,20+,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
4.3 InChlKey
KOFMMFYDTYVKTQ-GCMQLGSKSA-N
4.4 Canonical SMILES
CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CC=CC(C)(C)O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)C/C=C/C(C)(C)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
