3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 83 0 1 0 0 0 0 0999 V2000
-2.9528 0.6258 -2.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4354 -1.8500 1.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7729 -0.4074 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 2.0875 -2.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8583 3.0660 0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 1.4963 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5178 0.9263 2.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 -0.0513 1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4006 -1.1365 3.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5943 -0.5319 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1224 2.0972 2.2828 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0025 1.7080 2.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9330 1.0012 -0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3640 -1.5601 -2.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3457 -0.4858 -0.6205 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0138 0.3126 -0.5348 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6619 -0.5264 -0.6708 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5442 0.3343 0.0059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3481 1.3703 -1.6157 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3174 -1.8727 0.0221 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8005 -1.8527 0.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7313 1.7129 -0.7218 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5456 -0.5647 -2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 2.3838 -1.0798 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0350 -2.6597 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5287 0.2415 0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3555 0.4090 1.5278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2750 -0.8335 -2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 -2.6485 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 -0.5464 0.0101 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6914 2.6950 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0967 -0.9225 2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 -2.0239 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 -4.1293 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9135 0.4761 0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7917 1.0021 1.6596 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1471 1.4707 1.1352 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7884 -0.0478 -0.8411 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7846 0.4188 0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3457 -1.1843 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9215 0.7849 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 -2.4728 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 -1.5519 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 1.4934 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 -1.4274 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5889 -0.6136 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5773 3.1508 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9695 -2.9451 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0927 -3.5945 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2574 0.4720 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5198 1.0448 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 0.0685 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 -1.4382 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 -1.4042 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3264 -0.4068 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2998 3.0765 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6642 2.2282 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8656 3.5613 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0528 -0.3557 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 2.9178 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 -2.6049 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8971 2.5025 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 1.3402 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 -4.6431 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 -4.3421 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 -4.5661 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2891 1.1034 3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6480 1.3058 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9196 0.2312 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0542 2.4315 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5191 0.7782 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1278 -0.4307 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9913 2.7908 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5667 -2.0615 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2517 -0.8781 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1161 0.8680 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6334 1.7300 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7376 -2.2865 -3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 32 1 0 0 0 0
3 18 1 0 0 0 0
3 59 1 0 0 0 0
4 19 1 0 0 0 0
4 60 1 0 0 0 0
5 24 1 0 0 0 0
5 62 1 0 0 0 0
6 26 1 0 0 0 0
6 63 1 0 0 0 0
7 27 1 0 0 0 0
7 67 1 0 0 0 0
8 30 1 0 0 0 0
8 35 1 0 0 0 0
9 32 2 0 0 0 0
10 35 1 0 0 0 0
10 38 1 0 0 0 0
11 36 1 0 0 0 0
11 73 1 0 0 0 0
12 37 1 0 0 0 0
12 76 1 0 0 0 0
13 39 1 0 0 0 0
13 77 1 0 0 0 0
14 40 1 0 0 0 0
14 78 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
17 28 1 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 29 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 30 1 0 0 0 0
26 50 1 0 0 0 0
27 32 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
33 61 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
36 37 1 0 0 0 0
36 69 1 0 0 0 0
37 39 1 0 0 0 0
37 70 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 71 1 0 0 0 0
39 72 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,5R,6S,7R,8R,11R,13S,16S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
4.2 InChl
InChI=1S/C26H38O14/c1-8-4-11(38-21-16(30)15(29)14(28)12(6-27)39-21)18(32)23(3)10(8)5-13-24-7-37-26(36,22(23)24)17(31)9(2)25(24,35)19(33)20(34)40-13/h4,9-19,21-22,27-33,35-36H,5-7H2,1-3H3/t9-,10-,11-,12+,13+,14+,15-,16+,17+,18+,19-,21+,22+,23+,24+,25-,26-/m0/s1
4.3 InChlKey
FXBQHLKUFHKBNN-CERUHMAPSA-N
4.4 Canonical SMILES
CC1C(C2(C3C4(C(CC5C3(C1(C(C(=O)O5)O)O)CO2)C(=CC(C4O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O
4.5 lsomeric SMILES
C[C@H]1[C@H]([C@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=C[C@@H]([C@H]4O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)O
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
