3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
2.6113 1.2693 0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 2.4670 -1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 -2.5984 0.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 -1.7192 2.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 -0.3139 -2.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 0.5407 2.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6417 -0.5596 0.1146 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2961 -1.0066 -0.6222 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8062 0.1056 -0.7599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1087 0.8119 -0.4994 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2133 1.4207 -1.2880 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6993 0.1750 0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4947 1.3450 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 1.8752 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2943 -2.3669 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7583 -1.6377 -0.1940 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4783 -1.1453 0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5180 -2.2895 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8518 -0.4325 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 -0.4491 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4419 0.1728 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 -1.0688 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -1.1868 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 2.1702 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3841 2.2846 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 -1.7180 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 1.3300 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3740 2.5243 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6172 -1.2071 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 0.5952 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 1.2799 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 0.2588 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3576 2.8192 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 2.1159 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 -2.8917 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4550 -3.0514 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 -2.2060 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -1.2118 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 -2.1900 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -3.2463 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 -0.1962 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7015 0.3019 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4887 0.4719 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3579 -0.0894 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 -1.8250 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 -0.8167 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5554 3.0311 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3322 1.5626 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1409 2.5579 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8678 3.2168 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3801 2.5646 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 1.8359 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 3.2546 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4561 -3.2968 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -2.2334 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -1.6541 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8387 -2.2017 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 3.4371 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 2.4377 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0630 2.5693 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 53 1 0 0 0 0
3 16 1 0 0 0 0
3 54 1 0 0 0 0
4 20 1 0 0 0 0
4 57 1 0 0 0 0
5 19 2 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 21 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 26 2 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 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
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4R,8S,9R,10S,13S,16R)-2,8-dihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
4.2 InChl
InChI=1S/C22H32O6/c1-11-13-5-6-14-21(10-23)15(20(3,4)8-7-16(21)25)9-17(26)22(14,18(11)27)19(13)28-12(2)24/h13-17,19,23,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17+,19+,21-,22-/m0/s1
4.3 InChlKey
SGMVNPUFSPNYBQ-PUFYUQCQSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@@H](C[C@H]4[C@]3([C@H](CCC4(C)C)O)CO)O)C(=O)C2=C
4.5 lsomeric SMILES
-
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
