3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-4.8571 0.1503 0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6824 -0.8174 -1.8642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 -0.5047 0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 -2.2768 -0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 1.0951 3.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 -0.3204 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0418 2.1636 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 3.7807 0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8284 2.4422 -0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8781 -1.7630 0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 0.7319 0.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5603 -0.5956 -0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1448 -1.3281 -0.8382 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4908 -1.4400 0.5880 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1233 1.9442 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7075 0.5809 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 2.1181 -1.5918 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3134 -0.4236 -2.0511 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9832 1.2094 0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3411 -0.0551 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -2.3410 0.6717 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3872 -2.7839 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 0.9998 -2.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4713 1.9706 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 -0.6115 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 -3.7307 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 -3.6803 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -2.5567 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9775 -1.7313 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 2.4692 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4211 0.2130 2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 0.1882 -0.0455 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3182 -0.9669 2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 1.6734 0.2813 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4226 2.4709 -0.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7202 0.3162 -0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7136 1.8045 0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9448 -0.3951 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1574 -1.3069 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2336 -1.9701 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 1.8124 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9872 2.8376 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 -0.0335 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 1.5571 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3200 3.1017 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9324 -1.1047 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 1.9473 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 -0.1206 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 0.6331 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7593 -2.7800 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 -3.2581 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4500 1.1309 -3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2065 1.1261 -3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7577 -0.3946 -2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 -1.2136 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 0.3268 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 -4.2679 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3928 -4.3440 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 -3.3638 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -4.6970 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 -1.6452 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 -3.2736 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4126 -2.9600 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1132 -0.8134 -2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9619 3.0186 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4683 2.3385 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 0.0490 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1258 -0.9601 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7565 -0.9079 3.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7384 -1.8904 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 1.8124 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4321 2.6094 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 0.1718 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8196 1.9381 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 2.0429 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8735 0.0271 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9577 -0.3378 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3384 3.6904 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 2.3176 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6639 -2.1967 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 31 1 0 0 0 0
2 18 1 0 0 0 0
2 64 1 0 0 0 0
3 29 1 0 0 0 0
3 32 1 0 0 0 0
4 29 2 0 0 0 0
5 31 2 0 0 0 0
6 32 1 0 0 0 0
6 36 1 0 0 0 0
7 34 1 0 0 0 0
7 75 1 0 0 0 0
8 35 1 0 0 0 0
8 78 1 0 0 0 0
9 37 1 0 0 0 0
9 79 1 0 0 0 0
10 38 1 0 0 0 0
10 80 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 30 2 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 35 1 0 0 0 0
34 71 1 0 0 0 0
35 37 1 0 0 0 0
35 72 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-15-acetyloxy-11-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
4.2 InChl
InChI=1S/C28H42O10/c1-13-15-10-16(31)22-26(3)7-5-8-27(4,18(26)6-9-28(22,11-15)23(13)36-14(2)30)25(35)38-24-21(34)20(33)19(32)17(12-29)37-24/h15-24,29,31-34H,1,5-12H2,2-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,26-,27-,28-/m1/s1
4.3 InChlKey
OQYSULZKSHJPKZ-XHDYRJEISA-N
4.4 Canonical SMILES
CC(=O)OC1C(=C)C2CC(C3C1(C2)CCC4C3(CCCC4(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C)O
4.5 lsomeric SMILES
CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@@H]([C@@H]3[C@]1(C2)CC[C@H]4[C@]3(CCC[C@@]4(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)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
