3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98103 0 1 0 0 0 0 0999 V2000
2.2316 0.1573 1.8664 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 -3.6325 -1.1797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 3.8955 1.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 0.0827 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7726 1.6208 1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4595 -0.4801 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 -2.5931 0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5871 -4.5154 -0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 -2.7605 -1.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 0.0896 -0.0764 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9716 1.6283 -0.3795 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4369 -0.2491 0.6544 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4465 2.2762 -0.7800 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6636 1.4076 -0.2410 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1896 -0.3369 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6348 0.3791 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 -0.1420 0.2730 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1103 -1.6930 0.2093 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1998 0.7757 1.1085 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6115 -1.7967 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1349 2.0190 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0204 -2.2701 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4746 3.6881 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 2.1401 -0.2125 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8783 -0.6973 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 1.3834 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4982 0.3583 2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2316 0.5096 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5488 2.4852 -2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4884 -2.1748 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6180 0.0156 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8148 4.4004 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6753 -1.5248 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 3.5038 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9010 -2.2271 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6893 2.3559 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1121 1.2765 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9289 0.5642 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6981 0.5536 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1556 -0.8361 0.3129 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7723 -2.2387 -0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8416 -3.2557 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4779 -1.3631 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2351 -2.7794 -0.1705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2222 2.1017 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 0.5669 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 -1.1676 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 -0.7832 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1649 0.1459 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 1.5372 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 -2.1894 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 -2.3036 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 1.7470 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2663 3.1073 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 -3.3673 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 -1.9870 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 3.5937 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 4.3405 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7609 -0.6051 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 -1.7668 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 -0.3598 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2918 1.8196 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 0.0221 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 0.0764 2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 1.4526 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1921 1.5997 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1382 0.3268 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5192 1.5385 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 3.0007 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 3.1209 -2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5818 -3.2651 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5668 -1.9569 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7544 5.3033 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0891 4.7268 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7194 -1.8964 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6040 -1.8654 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 -1.9471 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6658 -1.8649 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7861 2.4057 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3982 3.2974 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 1.5396 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 -0.1513 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9287 0.2567 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2192 0.2143 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9027 1.6598 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6958 1.6492 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5328 0.1987 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6983 0.2273 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8528 -3.9623 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1284 -0.8050 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6141 -2.2528 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8034 -3.4162 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5060 -1.3262 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4318 -0.9795 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9977 -3.4688 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 -2.5817 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2840 -5.1292 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2601 -2.4806 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 82 1 0 0 0 0
2 35 1 0 0 0 0
2 89 1 0 0 0 0
3 34 2 0 0 0 0
4 37 1 0 0 0 0
4 40 1 0 0 0 0
5 37 2 0 0 0 0
6 40 1 0 0 0 0
6 43 1 0 0 0 0
7 41 1 0 0 0 0
7 96 1 0 0 0 0
8 42 1 0 0 0 0
8 97 1 0 0 0 0
9 44 1 0 0 0 0
9 98 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 45 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 29 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 26 2 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
17 49 1 0 0 0 0
18 22 1 0 0 0 0
18 30 1 0 0 0 0
18 35 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 32 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 34 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 31 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 33 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 33 1 0 0 0 0
31 38 1 0 0 0 0
31 39 1 0 0 0 0
32 34 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
40 41 1 0 0 0 0
40 90 1 0 0 0 0
41 42 1 0 0 0 0
41 91 1 0 0 0 0
42 44 1 0 0 0 0
42 92 1 0 0 0 0
43 44 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
44 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4S,4aS,5R,6aR,6bS,8aS,12aR,14aR,14bR)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate
4.2 InChl
InChI=1S/C35H54O9/c1-30(2)11-13-35(18-36)14-12-32(4)19(20(35)15-30)7-8-23-31(3)10-9-24(39)34(6,27(31)21(37)16-33(23,32)5)29(42)44-28-26(41)25(40)22(38)17-43-28/h7,20-23,25-28,36-38,40-41H,8-18H2,1-6H3/t20-,21-,22+,23-,25+,26-,27+,28+,31-,32-,33-,34-,35-/m1/s1
4.3 InChlKey
OZJBGTJJVJYLTA-SYYAPJCLSA-N
4.4 Canonical SMILES
C[C@]12CCC(=O)[C@@]([C@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)CO)C)C)O)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O
4.5 lsomeric SMILES
-
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
