3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103108 0 1 0 0 0 0 0999 V2000
3.6845 0.1050 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 -1.0191 2.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3619 2.2837 -0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9974 1.6358 1.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0214 -2.0726 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5503 1.6270 -0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3411 -0.4929 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 1.4479 -0.1720 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0497 0.5247 0.7167 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5368 0.9470 0.8329 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1997 0.5234 -0.6817 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0346 0.7922 -0.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1409 2.1152 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7807 1.5300 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5974 0.8959 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8398 -0.1894 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2220 -0.0561 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 0.1500 2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2680 -0.7363 0.4447 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2653 1.3780 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2304 0.2253 -0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5464 2.6476 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 -0.0877 0.2327 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6271 0.6962 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7468 0.0473 1.6656 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3726 2.3504 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 -0.3092 1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6946 -0.5554 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2739 -2.1687 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6204 -0.4137 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6816 -2.7850 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 2.3263 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 0.4496 -2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5754 -1.8251 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4935 1.4389 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5654 -4.1184 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2985 -3.0873 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4334 -0.9755 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 -0.5874 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8105 -1.4831 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2586 -1.2207 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7307 0.0918 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1573 -2.2843 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1014 0.3408 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5280 -2.0352 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0001 -0.7227 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5663 2.6557 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 -0.4388 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1545 -0.2692 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 3.1594 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7477 2.2115 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 0.8315 -2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 2.3477 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 -1.0858 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0825 0.0715 2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 0.9836 2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 -0.6775 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6472 -0.8373 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8871 1.6591 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4594 2.3210 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3352 2.3531 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 3.4167 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7863 3.1597 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 -1.1080 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5229 -0.1465 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2959 1.4046 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1122 0.9735 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 3.1476 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0084 2.4704 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6391 2.5441 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6950 -0.7873 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0156 -0.1329 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 -1.0003 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 -1.3853 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 -2.1767 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 -2.8186 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2296 0.2068 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1729 -0.4411 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 2.3943 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 2.6422 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 3.0674 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0780 0.4178 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 1.1351 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 -0.5519 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5981 -2.2199 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2176 -1.7699 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9879 -0.9137 3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9256 -4.8278 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1334 -3.9703 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5477 -4.5862 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6686 -3.7832 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2870 -3.5487 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4239 -2.1904 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5451 3.0766 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0674 0.4191 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5376 -2.4888 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0140 0.8972 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8072 -3.3136 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2171 -2.8730 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8063 -1.3454 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0168 2.6105 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9029 2.6575 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1004 3.6117 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 38 1 0 0 0 0
2 25 1 0 0 0 0
2 87 1 0 0 0 0
3 35 1 0 0 0 0
3 94 1 0 0 0 0
4 35 2 0 0 0 0
5 38 2 0 0 0 0
6 44 1 0 0 0 0
6 47 1 0 0 0 0
7 46 1 0 0 0 0
7100 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 48 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 23 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 27 2 0 0 0 0
17 25 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 27 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
19 58 1 0 0 0 0
20 24 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
21 35 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 25 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 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 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 31 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 34 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
37 91 1 0 0 0 0
37 92 1 0 0 0 0
37 93 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 95 1 0 0 0 0
40 41 1 0 0 0 0
40 96 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
42 97 1 0 0 0 0
43 45 2 0 0 0 0
43 98 1 0 0 0 0
44 46 2 0 0 0 0
45 46 1 0 0 0 0
45 99 1 0 0 0 0
47101 1 0 0 0 0
47102 1 0 0 0 0
47103 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C40H56O7/c1-35(2)17-19-40(34(44)45)20-18-38(6)25(26(40)22-35)11-13-31-37(5)23-28(42)33(36(3,4)30(37)15-16-39(31,38)7)47-32(43)14-10-24-9-12-27(41)29(21-24)46-8/h9-12,14,21,26,28,30-31,33,41-42H,13,15-20,22-23H2,1-8H3,(H,44,45)/b14-10+/t26-,28+,30-,31+,33-,37-,38+,39+,40-/m0/s1
4.3 InChlKey
NCAUKTRHFNKPLU-SWIGCEFXSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)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
