3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-3.8988 -1.5228 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0050 0.8584 1.9917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 -0.5219 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 -2.2435 -0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 -0.2897 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 2.1664 -0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7723 3.8076 0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1886 2.5399 -0.5992 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3538 -1.6748 -0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 -0.6241 -0.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7492 -1.3741 -0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9947 0.6910 0.5704 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9590 -1.5089 0.8000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1021 0.5208 1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6073 1.9197 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 -0.1369 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0327 -0.3803 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3328 -2.3897 0.7385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8530 2.1554 -1.1341 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0028 -2.8253 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 1.0246 -2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3953 1.1722 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9214 -0.6362 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 -3.7663 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 -3.6896 -1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9262 2.0737 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9134 -2.6427 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 -1.7370 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1030 2.6964 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 0.2091 -0.1177 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6315 1.6812 0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8035 2.5154 -0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1453 0.3853 -0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1422 1.8627 0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4264 -0.3161 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 -2.0676 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 1.4902 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 -0.0895 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 1.7925 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 2.7959 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 0.5619 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 -0.2317 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0851 -0.5635 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 -1.1226 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 3.1339 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4756 -2.7934 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 -3.3489 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 1.0825 -2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8527 1.1757 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 0.2894 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5261 -0.4073 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 -1.2289 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 -4.3385 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9207 -4.3583 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 -3.3371 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 -4.7044 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 -1.1856 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 -1.7398 2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 -3.3426 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 -3.0829 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4176 3.3581 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7779 2.5624 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6925 0.1001 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 1.7867 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 2.6840 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0531 0.2710 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3378 1.9685 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4779 2.0745 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5315 -0.2889 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3102 0.1357 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8285 3.6901 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0317 2.4403 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1763 -2.1025 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 57 1 0 0 0 0
2 22 2 0 0 0 0
3 28 1 0 0 0 0
3 30 1 0 0 0 0
4 28 2 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 31 1 0 0 0 0
6 68 1 0 0 0 0
7 32 1 0 0 0 0
7 71 1 0 0 0 0
8 34 1 0 0 0 0
8 72 1 0 0 0 0
9 35 1 0 0 0 0
9 73 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 24 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
19 45 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 29 2 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
32 34 1 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
35 69 1 0 0 0 0
35 70 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,10R,13R)-10-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
4.2 InChl
InChI=1S/C26H38O9/c1-13-14-5-10-26(33)24(3)8-4-7-23(2,16(24)6-9-25(26,11-14)20(13)31)22(32)35-21-19(30)18(29)17(28)15(12-27)34-21/h14-19,21,27-30,33H,1,4-12H2,2-3H3/t14-,15-,16-,17-,18+,19-,21+,23-,24-,25+,26-/m1/s1
4.3 InChlKey
PKAGWWDWHSCPAS-TULSSYLPSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC34C2(CCC(C3)C(=C)C4=O)O)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2(CC[C@H](C3)C(=C)C4=O)O)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
