3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-1.3249 2.0462 0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5708 0.2507 -1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -0.1908 2.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4041 -0.3933 -1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 3.5649 1.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 -0.4415 -3.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8199 -0.3605 0.5590 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3424 -1.3795 0.8296 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7093 -1.0745 0.0793 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0726 0.4434 0.2637 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3348 1.0907 0.7021 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6055 -0.7305 -0.7250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9084 1.3665 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 -2.8643 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 -2.0330 -0.3342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4463 0.8773 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 -1.9440 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2721 -3.1518 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9130 -0.6624 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 -1.4709 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 -1.6816 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2114 -1.2898 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 -0.2939 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 2.0208 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3522 1.3735 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9513 -2.1090 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 3.2478 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9076 0.2843 -2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 4.1470 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 1.3584 -2.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5888 -1.2446 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1865 0.5745 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0710 1.2367 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 -0.8889 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 2.4138 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 1.2694 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4797 -3.1597 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 -3.5443 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 -2.2877 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 -2.8938 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 -2.2293 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 -3.3154 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7551 -4.0950 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 -1.5155 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -2.4685 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0683 -0.7700 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9936 -2.0561 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3287 -0.7622 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 2.9169 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 2.3011 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1964 1.7255 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7295 2.2701 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9487 0.6164 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 1.6421 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6023 -2.8338 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2313 -1.7510 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 4.3343 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 5.1020 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 3.6884 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8293 1.1454 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1858 1.3835 -3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 2.3298 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 27 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 19 2 0 0 0 0
4 23 2 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 26 2 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 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 29 1 0 0 0 0
28 30 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4S,9R,10S,13S,16R)-16-acetyloxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
4.2 InChl
InChI=1S/C24H32O6/c1-12-15-7-8-16-23(6)10-9-18(27)22(4,5)17(23)11-19(29-13(2)25)24(16,20(12)28)21(15)30-14(3)26/h15-17,19,21H,1,7-11H2,2-6H3/t15-,16-,17+,19+,21+,23-,24-/m0/s1
4.3 InChlKey
SSZYTFVVHZMNKM-HQYKWGRBSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2C(C(=O)CCC2(C3C14C(C(CC3)C(=C)C4=O)OC(=O)C)C)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1C[C@H]2[C@@](CCC(=O)C2(C)C)([C@H]3[C@]14[C@@H]([C@@H](CC3)C(=C)C4=O)OC(=O)C)C
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
