3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-0.8492 0.0488 0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7357 -0.1580 -1.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3899 1.6509 -0.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0667 2.1310 2.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2815 2.7106 2.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 2.4072 1.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9344 -2.6444 -0.0023 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8188 -3.1500 -0.9110 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1105 -3.8367 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 -1.2639 0.4646 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4971 -2.3969 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3523 0.1673 -1.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5446 -1.0227 -1.8111 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7443 0.8898 0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7056 -0.3708 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 -3.6307 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7537 -5.1815 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 -0.5016 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 1.3573 -2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 1.5224 1.1567 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9128 2.0560 -0.4865 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9948 -1.2943 -3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9974 0.7490 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 2.3746 -1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 1.5293 2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 3.6668 -2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 1.8882 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 1.4025 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 1.5190 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 1.0656 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2198 1.1775 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5502 0.7200 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1854 -0.3952 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5524 -0.8468 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1887 -1.9520 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5571 -2.3883 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9566 -2.8033 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 -3.6400 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6723 -1.2659 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 -3.0652 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9594 -2.2414 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4989 -0.6918 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7288 -2.6361 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 -3.9552 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 -4.2774 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 -5.3061 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 -5.3295 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 -5.9742 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2516 -0.9648 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 1.3708 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2968 2.3547 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8758 2.9370 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4428 -2.1381 -3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 -0.4342 -3.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 -1.5281 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 -0.1301 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6334 0.9570 3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 1.7935 3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8041 4.5005 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 3.7188 -3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5001 3.7983 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7432 1.4246 2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7675 3.1952 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6282 0.9576 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 1.9680 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0796 0.6166 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2209 1.6284 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4547 0.3776 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2235 1.5857 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2960 -0.0514 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5085 -1.2588 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4434 -1.2013 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2282 0.0168 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2864 -1.6047 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5234 -2.8234 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9628 -3.1776 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4929 -2.7764 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2600 -1.5493 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 56 1 0 0 0 0
2 15 2 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 20 1 0 0 0 0
4 62 1 0 0 0 0
5 25 1 0 0 0 0
5 63 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 38 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 2 0 0 0 0
18 49 1 0 0 0 0
19 24 2 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
30 31 2 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 34 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 36 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 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)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate
4.2 InChl
InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1
4.3 InChlKey
XMXZQPNIMGCMHC-RIEFUZAHSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C
4.5 lsomeric SMILES
CCCCC/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)CO)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
