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
-5.3289 0.8173 1.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9471 -0.6661 -2.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8103 0.5024 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0429 2.2688 0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1220 0.3011 -0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -2.1664 0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -3.7987 -0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2778 -2.4796 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4031 1.7262 0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 1.3537 0.4788 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0729 0.6334 0.1902 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9661 -0.6805 -0.6547 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8899 1.4576 -0.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0307 -0.5642 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6739 -1.9240 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 0.4512 1.4520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6870 0.0713 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 2.3495 -0.8329 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9650 -2.0993 1.0045 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9657 2.8080 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0498 -0.9722 2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3788 -1.0587 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8848 0.6256 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 3.7404 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7234 3.6930 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 -1.9585 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9852 2.5646 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5080 1.7297 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1849 -2.5331 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -0.1998 0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7244 -1.6832 -0.2166 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8976 -2.4904 0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2158 -0.3451 0.3556 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2341 -1.8325 -0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4955 0.3584 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 1.3385 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 1.9940 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 -1.5480 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5073 0.0419 -2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8028 -1.8280 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 -2.8089 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 0.1374 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 -0.6189 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7072 1.1449 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 -3.0814 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4389 2.8036 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 3.2897 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2157 -1.0992 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 -1.0957 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4686 -0.3246 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 1.2106 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 0.4284 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9491 4.3466 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5714 4.2840 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0738 3.3678 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 4.7118 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 1.6511 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 3.2746 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 2.9759 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8621 0.8036 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8177 -2.3578 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 -3.1958 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7476 -0.0629 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6439 -1.8185 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 -2.6312 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1069 -0.2030 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4460 -1.9647 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 -2.0480 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3774 -0.0713 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6163 0.3034 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 -3.7062 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1063 -2.3564 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2252 2.1549 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 60 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 13 1 0 0 0 0
10 20 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 36 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 17 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
17 42 1 0 0 0 0
17 43 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 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 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,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
4.2 InChl
InChI=1S/C26H38O9/c1-12-13-9-14(28)20-24(2)6-4-7-25(3,16(24)5-8-26(20,10-13)21(12)32)23(33)35-22-19(31)18(30)17(29)15(11-27)34-22/h13-20,22,27-31H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18+,19-,20+,22+,24-,25-,26-/m1/s1
4.3 InChlKey
JSKLOHJUYDOADP-DQGZFUNPSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2C(CC(C3)C(=C)C4=O)O)(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]2[C@H](C[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
