3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
0.6077 -2.0191 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2309 -1.2539 -0.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6454 0.2732 -0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 -3.8167 -0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5521 -1.6700 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 -0.2487 -0.2383 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5181 0.9172 0.6656 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1380 1.5800 0.2237 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8898 0.4420 -0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7798 0.3096 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0646 0.8639 -0.8534 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9447 -1.2447 -0.6030 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2337 -0.9824 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5367 -0.3228 0.0088 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6338 1.9408 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 -0.5656 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 0.9271 -0.4325 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7091 2.1354 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4122 2.4199 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 2.5524 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7006 2.2282 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 2.3550 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5228 0.0084 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 -0.1756 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6128 1.1569 -1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1877 -3.2914 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 -3.9779 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6753 -0.5735 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9926 0.0322 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 0.4346 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 -0.1191 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 1.0664 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 -0.4918 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7908 1.1020 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 -1.9080 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 -0.9029 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 -2.0518 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 1.5904 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 2.9170 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 -1.3370 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1108 -0.0785 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 2.8915 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6088 2.5605 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1214 3.4722 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0519 2.1012 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4654 2.0404 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1529 3.2362 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5545 3.1994 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7715 2.2996 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 3.1099 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1680 1.5062 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 3.2526 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1045 0.6646 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8638 -0.9050 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4182 0.4886 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 -0.3534 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1545 -1.1188 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 0.2198 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 1.8334 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5968 1.6067 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4350 -2.0463 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -4.0220 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 -4.9995 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -3.4449 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7998 -0.6540 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0251 0.1998 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1363 0.9714 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
2 61 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 26 2 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 23 1 0 0 0 0
15 18 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
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4S,5S,9R,10S,13R,14R)-2-acetyloxy-14-hydroxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
4.2 InChl
InChI=1S/C24H38O5/c1-15(25)28-14-21(3)9-6-10-22(4)18-8-7-17-12-24(18,13-23(17,5)27)20(11-19(21)22)29-16(2)26/h17-20,27H,6-14H2,1-5H3/t17-,18+,19-,20+,21-,22+,23-,24-/m1/s1
4.3 InChlKey
VNDROSDKNARHKI-GONVZRJHSA-N
4.4 Canonical SMILES
CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)OC(=O)C)C)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
