3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
0.6181 0.4212 0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 -1.8311 -2.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 1.5220 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1737 2.3821 0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0721 1.7028 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 2.7303 1.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8790 2.8057 -0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2422 -3.2045 0.0125 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1930 -3.6506 0.2718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8691 -3.8302 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3241 -1.7428 -0.2118 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3146 -2.6452 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7229 -0.7124 -1.2648 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7643 -1.7564 -0.6781 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3890 0.5968 -0.4309 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5670 -1.4520 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 -5.2258 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 -2.9949 2.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -0.9097 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 -0.0799 -2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0852 1.2087 -0.6562 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4353 1.6262 -0.9646 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3344 -2.6927 -1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 0.4253 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 1.1841 -2.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 1.2577 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1988 2.0801 -3.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7170 1.8887 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7670 1.1093 1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2041 2.4765 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3708 -0.1802 2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 1.6604 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5112 2.8727 2.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4170 2.9579 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8311 -3.7802 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 -4.5182 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 -1.2854 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1091 -1.9903 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 -3.2345 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 -1.1718 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3710 -5.2272 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3238 -5.8354 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 -5.7245 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1933 -3.4034 3.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 -1.9370 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 -3.0325 3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5108 -1.3794 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 -0.6032 -3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1154 1.5783 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 2.6614 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 -3.4198 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5431 -3.2488 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 -2.1349 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3094 1.2178 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4726 0.6596 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 2.1115 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 2.3887 -3.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5823 2.9762 -3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 1.5851 -4.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4403 2.1000 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0614 -0.4280 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3721 -0.1113 2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 -1.0033 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7815 1.1235 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6812 3.4538 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6912 1.9797 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4122 3.4924 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8068 3.6204 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6167 3.4903 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2193 2.7764 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 54 1 0 0 0 0
2 16 2 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 21 1 0 0 0 0
4 60 1 0 0 0 0
5 26 1 0 0 0 0
5 30 1 0 0 0 0
6 28 2 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 23 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 2 0 0 0 0
19 47 1 0 0 0 0
20 25 2 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
30 33 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 34 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C27H36O7/c1-8-13(2)24(31)34-23-14(3)11-26-15(4)9-19-20(25(19,6)7)18(22(26)30)10-17(12-33-16(5)28)21(29)27(23,26)32/h8,10-11,15,18-21,23,29,32H,9,12H2,1-7H3/b13-8-/t15-,18+,19-,20+,21-,23+,26+,27+/m1/s1
4.3 InChlKey
ZYCAGKYWXRKLSN-KLKWOBOISA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)COC(=O)C)O)O)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)COC(=O)C)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
