3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101106 0 1 0 0 0 0 0999 V2000
10.3642 -1.1957 -1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7923 0.2661 0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 -2.2815 0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 -2.8698 2.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 2.3358 1.6494 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6941 0.2734 0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3490 2.0182 -1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3055 -0.8075 -0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2787 -0.5714 -0.2386 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7518 -0.1225 -0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2144 0.6632 -0.4740 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3125 1.1718 0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7680 0.3662 -0.4577 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8101 1.8644 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3718 2.2839 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6164 -1.6472 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 -1.3084 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4137 -0.3572 0.1402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1179 -0.6989 -0.1006 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9756 1.7332 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3620 -1.0690 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0621 -1.0925 -0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6554 1.1390 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 0.0183 1.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0281 -1.5871 -1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5003 -1.2224 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1395 0.9874 1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5094 -0.3031 1.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3173 -2.2507 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4199 0.5707 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4573 1.3805 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7659 -1.7349 0.4274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6215 -2.7118 0.6771 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5223 -0.2506 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 1.9782 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 1.5088 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 0.6843 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 -0.1893 2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6016 1.0304 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9481 0.4479 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0087 1.0200 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3966 0.5414 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6475 -0.7704 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4593 1.4002 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9610 -1.2235 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7730 0.9470 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0238 -0.3648 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 0.1651 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9939 0.9761 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4517 2.7243 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9454 1.6527 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1405 3.1621 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3112 2.6254 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 -2.1718 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6869 -1.6364 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9261 -1.5641 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4541 -2.6524 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6522 -0.7476 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 1.6799 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9500 2.8129 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 -0.5370 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9653 -2.0598 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0706 -1.7727 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5754 -0.3804 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3068 -2.5776 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 -0.9363 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 -0.4962 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 -1.9587 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4421 -1.7714 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0868 0.8826 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5298 0.1183 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6516 1.8662 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 -2.6910 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2733 -2.6899 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9830 -0.0819 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3348 1.6066 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5454 1.2615 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2661 2.4144 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0858 1.2688 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9155 -1.6764 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 -3.7059 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 0.8377 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5149 -0.6033 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 -0.6571 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 3.0496 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 0.6913 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 1.7071 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1183 -0.4294 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 0.8241 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5224 -0.8619 3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5046 -2.1254 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1930 0.3974 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 -3.1483 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 -3.5455 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0170 -0.4230 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8806 1.9093 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8522 -1.4796 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2825 2.4261 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1507 -2.2478 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5922 1.6258 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9114 -0.0832 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 91 1 0 0 0 0
2 30 1 0 0 0 0
2 92 1 0 0 0 0
3 32 1 0 0 0 0
3 93 1 0 0 0 0
4 33 1 0 0 0 0
4 94 1 0 0 0 0
5 36 2 0 0 0 0
6 37 1 0 0 0 0
6 39 1 0 0 0 0
7 39 2 0 0 0 0
8 47 1 0 0 0 0
8101 1 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 26 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 48 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 49 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 25 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 21 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 58 1 0 0 0 0
19 24 1 0 0 0 0
19 29 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 25 1 0 0 0 0
22 63 1 0 0 0 0
23 35 2 0 0 0 0
24 28 1 0 0 0 0
24 36 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 32 1 0 0 0 0
28 37 1 0 0 0 0
28 38 1 0 0 0 0
29 33 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 33 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
35 36 1 0 0 0 0
35 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 95 1 0 0 0 0
41 42 1 0 0 0 0
41 96 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
43 97 1 0 0 0 0
44 46 2 0 0 0 0
44 98 1 0 0 0 0
45 47 2 0 0 0 0
45 99 1 0 0 0 0
46 47 1 0 0 0 0
46100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,6R,7S,8S,9R,11R,12S,15S,16R,19R,20S,21R)-8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C39H54O8/c1-35-16-14-30-36(2,17-15-31(44)38(30,4)21-40)29(35)12-11-26-24(19-35)18-27(42)33-37(26,3)20-28(43)34(46)39(33,5)22-47-32(45)13-8-23-6-9-25(41)10-7-23/h6-10,13,18,26,28-31,33-34,40-41,43-44,46H,11-12,14-17,19-22H2,1-5H3/b13-8+/t26-,28+,29-,30+,31+,33+,34+,35-,36+,37+,38+,39+/m0/s1
4.3 InChlKey
MRWGLEJAOZFVHP-WGJNRXGMSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC4C(=CC(=O)C5C4(CC(C(C5(C)COC(=O)C=CC6=CC=C(C=C6)O)O)O)C)C2)(CCC(C3(C)CO)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)C)C2)(CC[C@H]([C@]3(C)CO)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
