3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
-2.5791 -2.2384 -1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9854 -1.2026 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 0.6692 -0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 1.7599 0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 -2.0093 0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6434 0.7611 1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 0.9010 -2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 3.2333 -1.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 -2.4377 -1.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 -1.8660 0.2335 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1507 -1.2779 0.5451 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3811 -0.0398 -1.0039 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6407 -0.7449 0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8387 -0.1416 -0.4985 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9417 -3.1773 0.9859 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2822 -1.2375 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0527 0.7520 -0.8593 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0990 -2.4243 0.3656 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8220 -4.2232 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 -3.6814 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0177 -0.6936 1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 -3.0291 2.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 -0.9475 -3.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6460 -1.8388 -2.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8906 -0.3448 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0474 1.1235 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 2.9615 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 -2.0692 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2585 -0.9563 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8021 3.9091 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 1.9496 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4383 -1.6059 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 5.2869 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3773 1.9976 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 2.6781 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5357 -1.5715 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4437 6.2207 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4283 2.7738 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0566 3.4544 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 3.5022 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8629 -1.1218 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9757 -0.3190 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0067 -1.4988 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2321 0.1071 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2630 -1.0728 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3757 -0.2699 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 0.6347 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4709 -0.1139 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 -0.6839 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 -3.6073 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8125 1.2397 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1217 -2.7319 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 -5.1016 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 -4.5837 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3118 -4.4552 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 -3.4880 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 -0.3033 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1850 -1.4317 2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 0.1420 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 -2.9865 3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 -2.1508 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 -3.9049 2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4844 -1.8543 -3.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 -0.1778 -3.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 -0.6276 -3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 -2.5636 -3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1161 -2.4159 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 -1.0631 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2596 -1.8852 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9746 -0.2644 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5593 -1.1434 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 4.0025 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4943 3.4692 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 -1.3185 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2760 5.1935 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 5.7279 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 1.4320 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0692 2.6686 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4866 -1.8930 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8035 7.2013 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4813 6.3619 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1569 5.8230 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3723 2.8087 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 4.0236 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 4.1058 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 0.0169 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9380 -2.1249 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3199 0.7369 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1537 -1.3661 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3538 0.0631 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 18 1 0 0 0 0
5 28 1 0 0 0 0
6 25 2 0 0 0 0
7 26 2 0 0 0 0
8 27 2 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 47 1 0 0 0 0
13 48 1 0 0 0 0
14 17 1 0 0 0 0
14 49 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 50 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 29 1 0 0 0 0
26 31 1 0 0 0 0
27 30 1 0 0 0 0
28 32 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 33 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 36 2 0 0 0 0
32 74 1 0 0 0 0
33 37 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 38 1 0 0 0 0
34 77 1 0 0 0 0
35 39 2 0 0 0 0
35 78 1 0 0 0 0
36 41 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 40 2 0 0 0 0
38 83 1 0 0 0 0
39 40 1 0 0 0 0
39 84 1 0 0 0 0
40 85 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 86 1 0 0 0 0
43 45 2 0 0 0 0
43 87 1 0 0 0 0
44 46 2 0 0 0 0
44 88 1 0 0 0 0
45 46 1 0 0 0 0
45 89 1 0 0 0 0
46 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-8-butanoyloxy-2,6,10,10-tetramethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
4.2 InChl
InChI=1S/C37H44O9/c1-7-14-28(39)44-31-30-32(42-24(3)38)37(46-35(30,4)5)23(2)19-21-27(43-29(40)22-20-25-15-10-8-11-16-25)36(37,6)33(31)45-34(41)26-17-12-9-13-18-26/h8-13,15-18,20,22-23,27,30-33H,7,14,19,21H2,1-6H3/b22-20+/t23-,27+,30-,31-,32-,33-,36+,37-/m1/s1
4.3 InChlKey
FJAFFFDXVVZCSB-FKIVDDFKSA-N
4.4 Canonical SMILES
CCCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]3([C@@H](CC[C@@H]([C@]3([C@@H]1OC(=O)C4=CC=CC=C4)C)OC(=O)/C=C/C5=CC=CC=C5)C)OC2(C)C)OC(=O)C
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
