3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-5.7527 0.1235 -1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7611 3.1799 1.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7089 2.9655 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9758 0.2926 -1.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0381 -0.6991 -0.5927 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5621 -0.7378 -0.6638 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3226 -1.7068 0.3355 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7586 -1.2978 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0539 -1.1735 0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8194 -0.5499 -0.3992 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4134 0.6820 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 -1.6145 0.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1242 0.7509 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2466 -2.1868 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 0.5468 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2467 -0.3771 0.1867 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0504 -2.2622 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 -2.7366 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 -1.6491 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 -0.2066 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8937 -1.4748 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3850 -0.1508 -0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6015 -2.1746 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 1.2789 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7150 -0.0316 -0.0717 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1254 1.0949 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8511 -1.8970 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4420 2.5587 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 1.1503 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 1.3393 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0207 0.4291 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1902 0.9706 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4716 4.4155 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5877 1.1481 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1191 -2.6016 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -0.7592 -2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 -2.3729 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7476 1.1456 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.3417 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6856 -1.0390 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4427 1.5856 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 1.0410 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 -1.3718 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 -2.9718 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 1.2220 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1897 0.3054 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2118 0.4856 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 -2.5654 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 -3.1717 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1323 -3.2022 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 -3.5332 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0870 -2.3905 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 -1.3941 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8002 0.2878 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 -0.7545 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8612 0.5779 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 -2.4216 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -1.7252 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 -1.0064 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4809 -0.9990 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4590 -2.8468 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4127 0.7067 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 1.5195 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9391 -0.9623 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 1.9295 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0348 1.4516 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 0.8937 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6958 -2.3356 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0569 -1.2359 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4173 2.0917 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 0.9671 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2203 1.7917 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4299 4.2504 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8675 5.1437 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6632 4.8045 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1492 1.8263 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6075 1.5666 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1066 0.1844 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 31 1 0 0 0 0
2 28 1 0 0 0 0
2 33 1 0 0 0 0
3 28 2 0 0 0 0
4 31 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 24 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 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 25 1 0 0 0 0
22 26 1 0 0 0 0
22 60 1 0 0 0 0
23 27 2 0 0 0 0
23 61 1 0 0 0 0
24 28 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 29 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 32 2 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(1S,4R,5R,8S,9S,12S,13R)-12-ethenyl-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
4.2 InChl
InChI=1S/C30H44O4/c1-7-21-9-11-24-28(5)14-12-22(20(3)23-10-8-19(2)26(32)34-23)27(28,4)16-17-30(24)18-29(21,30)15-13-25(31)33-6/h7-8,20-24H,1,9-18H2,2-6H3/t20-,21+,22+,23+,24-,27+,28-,29+,30-/m0/s1
4.3 InChlKey
QNZKHYAIUBIBMQ-BDJJLNNZSA-N
4.4 Canonical SMILES
CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@H]([C@]4(C5)CCC(=O)OC)C=C)C)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
