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
2.6375 -1.6766 -0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5551 3.4573 0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4894 2.6749 -0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8648 0.5323 -0.9117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1663 -1.0644 2.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0305 1.1663 1.6266 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 3.4219 0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6114 2.5175 -2.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 -1.5911 -1.1304 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6524 -1.8518 0.2201 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5034 -0.6364 0.7924 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3534 -0.0153 -0.3693 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4531 -0.8884 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 -1.9831 -0.2010 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7777 -0.8665 -2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7523 -2.5497 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3936 -2.9383 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 0.3595 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 1.1235 0.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4808 -1.1914 1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7348 -2.1752 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 -3.1773 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 0.4265 1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9040 0.8767 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 -0.5964 1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5161 1.2088 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 2.4790 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 -4.2610 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 -0.3332 0.2211 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2454 -0.2927 0.9078 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6520 1.1401 1.2529 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0775 1.9004 -0.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4694 2.0711 0.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9127 2.7330 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4165 -2.6037 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9961 -0.8382 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9058 -0.6159 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 0.0337 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 -1.5619 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 -0.5673 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1287 -2.4064 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 -3.6332 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -3.7566 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2309 -2.8384 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6839 1.0674 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0897 0.8028 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0489 -1.0336 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 -2.2789 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 -1.2785 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 -2.9512 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -0.0228 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 1.1735 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 0.9724 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 1.4383 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 1.2514 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5142 -1.1580 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3509 -0.7324 2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0208 0.2408 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2760 1.9342 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1843 1.5136 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 -4.3735 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 -5.0593 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 0.0137 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0063 -0.7662 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 4.3455 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0934 1.5075 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 2.2041 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 1.8649 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 -0.6630 2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 3.8010 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 2.4221 -2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5529 0.8280 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 3.6192 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 3.0523 -3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 29 1 0 0 0 0
2 27 1 0 0 0 0
2 65 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 15 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 16 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 18 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
17 44 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 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 64 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
(1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
4.3 InChlKey
QSIDJGUAAUSPMG-CULFPKEHSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)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
