3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-7.5838 1.4003 -0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2771 0.6961 1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 0.3967 -0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5857 0.6983 -0.0613 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7983 0.9766 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 -1.0707 0.1801 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1917 -1.3301 -0.4279 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5775 -0.4719 -0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1285 1.3511 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7806 -0.1897 0.0195 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1061 1.9086 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6586 -2.0790 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3886 1.0992 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 -1.7889 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9809 -0.0932 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1597 -0.7761 -0.3870 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5339 -2.5746 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 -2.2773 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4401 2.3666 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2948 -1.5175 -1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 0.1005 1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4367 1.2271 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3999 -0.1347 0.2256 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0128 -1.1890 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 0.1066 1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 -0.8580 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4312 1.3625 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 -0.3052 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9601 0.1589 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2578 0.7279 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4360 -0.1075 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4014 2.1863 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 2.0091 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9574 0.3510 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 -1.2307 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7265 -0.6351 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 2.3829 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 1.3420 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2202 1.6413 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4134 2.7547 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3402 -3.0949 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7999 -2.0520 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 1.1038 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 1.9786 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6763 -2.6193 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 -1.7647 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 -0.6949 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 -3.5008 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3077 -2.7274 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 -2.5407 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4611 -2.8888 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8448 3.1749 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3262 2.7513 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 -0.7245 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7896 -2.4643 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -1.5584 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 -0.7815 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 0.4406 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 0.8954 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3823 -0.2398 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7936 -2.1317 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0395 -1.3823 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0252 -0.8944 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7194 -0.8100 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9935 0.3975 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3149 0.9008 2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 -0.8157 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6343 -1.9197 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2324 1.5490 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 1.8004 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7357 1.9418 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9959 -0.3077 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8650 0.1394 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3855 0.2811 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4897 -0.1178 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3612 -1.1435 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3292 2.6228 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4063 2.2847 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5831 2.7982 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1236 1.0697 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 30 1 0 0 0 0
2 80 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 33 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 35 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 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 19 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 22 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
21 58 1 0 0 0 0
21 59 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 29 2 0 0 0 0
28 72 1 0 0 0 0
29 30 1 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
4.2 InChl
InChI=1S/C30H48O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-23,32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
FQNGHHPZIYLPNI-DYWBVCMMSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)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
