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
3.9577 1.5165 0.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2061 -0.1390 2.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1470 -0.9661 1.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7188 0.3435 0.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 2.1753 -0.8091 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 0.3626 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6866 -2.4690 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3370 -3.6600 0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3585 -2.3027 -0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9335 1.8905 -1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 0.6515 -0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7352 1.3797 -0.4986 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0880 -0.7434 0.3741 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9610 1.3515 0.8931 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2225 -0.7388 1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8445 -0.1039 1.4280 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7160 -1.8974 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9997 0.5642 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3554 2.2191 0.9226 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9505 2.8791 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9402 -2.0027 -1.4902 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9673 -0.7777 -2.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 -1.2053 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8994 0.7274 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0642 3.6513 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6755 3.7157 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0449 -1.9763 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9479 2.3803 2.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4674 1.6052 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2464 -2.5514 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 -0.3577 -0.1242 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8871 -1.7422 0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0786 -2.5073 -0.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0579 -0.2756 -0.6985 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3399 -1.6435 -0.0726 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2702 0.6462 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 1.8651 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7381 -0.1986 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1067 -1.7575 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -0.7437 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -1.7424 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5795 -2.8385 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 0.7701 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7322 1.3623 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6421 3.3588 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 2.9572 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 -2.9315 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0910 -0.8096 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 -0.8301 -3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 -0.2419 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 0.6002 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 1.3308 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5459 4.1745 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 4.2329 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 3.4226 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 4.7603 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 1.1531 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1711 2.6588 3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 3.1761 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4623 1.4918 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 -1.0719 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 -3.1192 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9441 -2.4703 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4655 -0.4439 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9746 -1.6573 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8548 -2.8804 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7834 -0.3753 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 -1.5255 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 -2.5431 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5438 0.8326 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1312 0.2293 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5218 -3.3615 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0440 -2.4000 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7168 2.4624 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 57 1 0 0 0 0
2 16 1 0 0 0 0
2 61 1 0 0 0 0
3 23 2 0 0 0 0
4 29 1 0 0 0 0
4 31 1 0 0 0 0
5 29 2 0 0 0 0
6 31 1 0 0 0 0
6 34 1 0 0 0 0
7 32 1 0 0 0 0
7 69 1 0 0 0 0
8 33 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 36 1 0 0 0 0
10 74 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 30 2 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
30 62 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 33 1 0 0 0 0
32 65 1 0 0 0 0
33 35 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
36 70 1 0 0 0 0
36 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] (1S,3R,4S,5R,9R,10R,13R)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
4.2 InChl
InChI=1S/C26H38O10/c1-12-13-5-8-26(34)24(3)7-4-6-23(2,19(24)14(28)10-25(26,9-13)20(12)32)22(33)36-21-18(31)17(30)16(29)15(11-27)35-21/h13-19,21,27-31,34H,1,4-11H2,2-3H3/t13-,14-,15-,16-,17+,18-,19-,21+,23-,24-,25-,26-/m1/s1
4.3 InChlKey
NRUSGLWZCNYPPQ-OGJNIKTMSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1C(CC34C2(CCC(C3)C(=C)C4=O)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]1[C@@H](C[C@]34[C@]2(CC[C@H](C3)C(=C)C4=O)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
