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
-4.1525 -0.7033 -2.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9927 0.3415 0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6392 -1.4809 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1365 2.5019 -0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0306 3.0543 0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3030 -2.8308 -1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 -0.1606 -0.7816 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8210 -0.8298 0.4027 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3007 -0.3710 0.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6085 -0.2289 -0.8948 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7864 0.6451 -1.8115 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1333 0.1471 -0.7019 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6526 -0.8620 0.1560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3187 0.8594 -1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4676 -1.2223 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0583 -0.0684 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 -0.8568 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 -0.4003 1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0582 -0.2175 0.0783 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7439 0.3303 -1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9499 -2.3655 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1822 0.2123 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5718 0.4152 0.6150 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0219 -0.4577 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 -2.3005 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 -1.0739 0.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6023 -0.6067 0.0001 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2423 -1.1172 2.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 0.8271 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6534 1.4623 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3181 1.3524 -0.0781 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7092 2.7460 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1335 1.2405 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8847 -2.5582 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3594 1.3587 -1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7904 2.7182 2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7817 3.8823 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9921 -3.3826 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3039 0.6485 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -1.1782 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2942 1.4283 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1253 1.1190 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.8459 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9031 0.8926 -2.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 -2.2852 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 -1.1130 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4938 -1.0507 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 0.5962 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1306 0.1307 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5084 -1.5749 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1352 -1.0185 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2143 0.6332 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0414 0.7112 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5783 1.3009 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -0.4464 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3278 -2.7376 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9804 -2.6643 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6566 -2.8953 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 -0.5287 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 1.1674 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2318 1.4440 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3754 -1.4904 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4135 -0.1103 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2172 -2.3731 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 -3.0011 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3413 -2.6819 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1165 -2.1084 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5797 -0.6142 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0411 -0.1396 2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 -1.4641 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 -1.8307 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 0.8365 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1675 1.5259 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1004 0.6486 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4191 0.4100 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4219 1.0370 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6542 2.1416 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5002 1.8905 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3484 0.3387 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2718 1.8290 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8064 2.6203 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2502 3.6370 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4256 1.8928 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7497 3.7247 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1205 4.8409 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7931 4.0053 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9039 -2.7837 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6997 -3.7499 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1854 -4.2416 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2798 3.9286 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 23 1 0 0 0 0
2 30 1 0 0 0 0
3 27 1 0 0 0 0
3 34 1 0 0 0 0
4 30 2 0 0 0 0
5 32 1 0 0 0 0
5 90 1 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 24 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 31 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
31 74 1 0 0 0 0
32 36 1 0 0 0 0
32 37 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 38 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,5S,7S,9R,11S,12S,15R,16S)-15-[(2S,3R,5R)-3-acetyloxy-6-hydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
4.2 InChl
InChI=1S/C32H52O6/c1-18(29(5,6)35)15-27(37-21(4)34)19(2)24-9-10-25-23-16-28-32(38-28)17-22(36-20(3)33)11-14-31(32,8)26(23)12-13-30(24,25)7/h18-19,22-28,35H,9-17H2,1-8H3/t18-,19+,22+,23+,24-,25+,26+,27-,28-,30-,31-,32-/m1/s1
4.3 InChlKey
AYVRWZDFDLTZNV-YVBFSCSXSA-N
4.4 Canonical SMILES
C[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C)C)O4)C)OC(=O)C)C(C)(C)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
