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
0.3432 -0.3873 -0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6492 0.8340 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6836 1.9075 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6370 0.5307 -2.8692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 1.0504 -4.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 1.3636 -0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 -2.0146 0.7391 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3873 -1.9160 2.1025 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4467 -3.2332 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 -1.1708 -0.2680 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0266 -1.2431 2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 0.9024 0.6534 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9750 0.3120 2.0950 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1936 0.7334 -0.4936 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5567 0.2708 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 -4.3464 1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 -3.7244 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 -1.1368 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 2.4099 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 0.6725 -1.9965 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3313 2.0278 -0.3515 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8603 0.9469 3.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 -0.3139 -2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3376 3.0203 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 -0.2634 -3.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 4.4836 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9235 1.5693 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 1.4918 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1246 1.1732 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0710 1.0792 2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3624 0.7611 2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9714 0.4672 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9570 -1.0228 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5583 -1.3201 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5310 -2.8074 -1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1035 -3.1076 -2.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1438 -1.9363 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0323 -1.7718 2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 -1.4249 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7136 -1.4677 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2291 -1.6720 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9443 0.6024 2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 -3.9685 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6232 -4.9806 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -4.9708 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 -4.5349 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 -3.0446 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -4.1649 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 -1.7846 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2449 2.9419 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 1.6694 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 2.3624 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 0.8107 2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6515 0.5012 4.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 2.0192 3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 -1.0406 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9518 -0.9370 -4.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2482 -0.5576 -4.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 4.7828 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 5.0554 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 4.7597 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3296 -0.3898 -2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6604 1.0520 -5.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 1.7046 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 0.9607 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 1.2715 3.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0101 0.6929 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0157 0.8055 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5248 1.0627 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9244 -1.3935 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5087 -1.5869 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0069 -0.7550 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5944 -0.9610 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4975 -3.1715 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0959 -3.3736 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5374 -2.5880 -3.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1490 -2.7901 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0594 -4.1818 -2.9571 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,4Z)-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-JFSCPWEMSA-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
