3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
5.4365 -0.1015 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6110 0.3312 0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 2.1852 -0.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 0.3743 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 -2.4788 0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 -3.6508 0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2794 -2.2640 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8202 1.9284 -1.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2230 -0.7335 0.5449 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2411 0.6456 -0.2251 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8254 1.3511 -0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0694 1.3432 0.9504 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8901 -1.9040 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 -0.6896 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1419 -1.9654 -1.2714 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6553 -1.1837 1.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9286 -0.0869 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 0.5822 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 2.1964 1.0015 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0559 2.8449 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1423 -0.7721 -2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2328 -1.8307 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 0.6885 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 3.6331 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7891 3.6992 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 2.2975 2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 1.5990 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4908 -2.2591 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 -0.3555 -0.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7974 -1.7438 0.5619 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9982 -2.4941 -0.0148 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9610 -0.2491 -0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2520 -1.6195 -0.0093 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1649 0.6823 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 1.3431 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 1.8539 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 -1.7745 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 -2.8418 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7799 -0.1033 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 -1.6983 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1954 -2.9115 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5922 -1.9410 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 -0.7510 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3754 -0.1035 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1551 0.8099 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8706 1.3651 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 2.9211 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7764 3.2988 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 -0.8489 -2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0257 -0.8126 -2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 0.5811 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6269 -0.2949 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1472 1.2773 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6730 4.1444 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 4.2194 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 3.4152 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 4.7421 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 2.6832 3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6507 2.9834 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1509 1.3440 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9976 0.2580 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2199 -2.1473 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 -2.7296 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 -0.4353 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8828 -1.6704 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 -2.8574 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6920 -0.3428 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6154 -1.5101 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5031 -2.5445 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4321 0.8627 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0318 0.2770 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0372 -4.0969 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9689 -2.3590 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5983 2.5063 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 61 1 0 0 0 0
2 27 1 0 0 0 0
2 29 1 0 0 0 0
3 27 2 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 30 1 0 0 0 0
5 69 1 0 0 0 0
6 31 1 0 0 0 0
6 72 1 0 0 0 0
7 33 1 0 0 0 0
7 73 1 0 0 0 0
8 34 1 0 0 0 0
8 74 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 28 2 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 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
34 70 1 0 0 0 0
34 71 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,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
4.2 InChl
InChI=1S/C26H40O8/c1-13-14-5-6-17-24(2)8-4-9-25(3,16(24)7-10-26(17,11-14)21(13)31)23(32)34-22-20(30)19(29)18(28)15(12-27)33-22/h14-22,27-31H,1,4-12H2,2-3H3/t14-,15-,16+,17+,18-,19+,20-,21-,22+,24-,25-,26-/m1/s1
4.3 InChlKey
RSQGPCRWQCUQBR-HLTNFVLASA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@H]4O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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
