3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 89 0 1 0 0 0 0 0999 V2000
-3.5095 1.7229 -0.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7073 -1.9423 -1.1833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7171 -0.3233 1.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2127 0.9877 -1.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6344 0.8224 1.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5404 0.9272 -0.9006 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9458 0.0740 1.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4929 -2.5820 1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 -3.8984 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0779 1.4469 -1.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5695 0.7649 -0.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0356 0.3410 1.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1639 1.4315 -0.2856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0838 0.6270 0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3442 1.2969 0.4580 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2081 -0.6503 0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9048 -0.4175 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 -0.5224 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5737 0.3282 1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 -1.4476 -0.3434 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6899 1.7163 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6962 1.6518 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4845 1.5336 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 2.4284 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 0.2947 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5432 -0.0117 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 2.5976 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 0.6192 0.6258 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8507 1.2908 -1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9337 0.5253 -0.8911 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5273 0.2050 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0073 0.4237 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0557 -0.2135 0.6932 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2267 0.9463 -0.3197 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1822 -3.1898 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3453 0.9589 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4425 -1.5568 0.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8025 -1.4702 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8397 -0.2876 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2595 -3.5800 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3413 -3.8687 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 2.4111 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0185 -0.3426 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 -1.3489 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 -1.4052 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2112 -0.6106 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7526 -1.0427 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0743 -0.3151 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 1.2520 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 -0.2944 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 -2.2896 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4172 2.3444 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 0.7799 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 2.1264 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 2.2286 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 1.1891 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 3.4322 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 2.5721 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 -0.7332 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 0.2772 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 2.3898 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5930 3.2944 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3405 3.1337 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3731 1.8083 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 1.6134 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0214 1.5429 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8600 -0.5198 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8638 -0.7366 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 0.8756 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5559 0.4160 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1681 1.9084 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 -1.8163 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0352 -2.3867 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5860 -1.3605 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8748 1.0191 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8427 -0.1877 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1414 -0.4235 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0898 -2.8726 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6297 -4.5776 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8553 -3.6044 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3147 -4.6015 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1837 -4.1218 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 -3.9430 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 64 1 0 0 0 0
2 20 1 0 0 0 0
2 35 1 0 0 0 0
3 28 1 0 0 0 0
3 33 1 0 0 0 0
4 30 1 0 0 0 0
4 34 1 0 0 0 0
5 31 1 0 0 0 0
5 36 1 0 0 0 0
6 34 1 0 0 0 0
6 39 1 0 0 0 0
7 33 1 0 0 0 0
7 75 1 0 0 0 0
8 37 1 0 0 0 0
8 41 1 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 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
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 29 2 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 31 1 0 0 0 0
26 32 2 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 36 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 37 1 0 0 0 0
34 71 1 0 0 0 0
35 40 1 0 0 0 0
37 38 1 0 0 0 0
37 72 1 0 0 0 0
38 39 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,5S,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
4.2 InChl
InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23-,24+,26-,27-,28-,29+,30-,31-/m0/s1
4.3 InChlKey
NRVDOTUZYZELQD-JJSCBUTHSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C[C@@]2([C@@H]3CCC4=C[C@@H]5[C@@H](C[C@@]4([C@H]3CC[C@@]2([C@H]1C6=CC(=O)OC6)C)C)O[C@]7([C@@H](CCO[C@H]7O5)OC)O)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
