3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
2.2411 1.8113 -0.4012 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4897 -2.2241 -1.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 -0.3480 2.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5661 -1.1053 -0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 3.3577 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 0.2229 -0.5701 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3881 0.2875 -0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9236 -1.0465 0.5437 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9857 -0.3822 0.6073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0479 -1.7074 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4534 -2.0251 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 -0.2736 0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3911 0.8989 -1.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4789 -1.7830 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7126 -1.3253 -1.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6374 1.6735 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 -0.1050 -1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 -0.7412 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 1.1871 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 -0.5668 -1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 1.7798 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 -0.9497 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1627 -1.2464 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 -0.5921 1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6603 -0.8592 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5990 2.8313 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3783 3.2311 1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 0.9523 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 0.2588 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0596 -1.1469 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2960 -2.7150 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7529 -2.2431 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 -3.0018 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8816 1.4939 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5428 -2.4879 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0916 -2.2067 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1408 2.1265 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 2.2837 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 -0.4664 -2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 0.4075 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 1.8191 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2829 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4578 -0.3015 -2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2186 -1.6474 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1716 -0.3510 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4154 2.8389 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4500 1.3056 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 -2.2899 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8706 -1.0287 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 -1.6624 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7168 -0.0668 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2695 -0.2732 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2328 -1.7280 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4366 -1.0428 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 -0.5969 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9016 -1.6939 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4217 3.4160 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3094 2.4489 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 4.1574 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 26 1 0 0 0 0
2 15 1 0 0 0 0
2 53 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 56 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
23 48 1 0 0 0 0
23 49 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 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 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
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4S,5R,9R,10S,11S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
4.2 InChl
InChI=1S/C22H32O5/c1-13-18(25)21-9-6-16-19(3,12-23)7-5-8-20(16,4)17(21)15(27-14(2)24)10-22(13,26)11-21/h15-17,23,26H,1,5-12H2,2-4H3/t15-,16+,17-,19-,20+,21+,22-/m0/s1
4.3 InChlKey
PYPRWTSCIQSVKE-WCYDGLNHSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2(CC3(C1C4(CCCC(C4CC3)(C)CO)C)C(=O)C2=C)O
4.5 lsomeric SMILES
CC(=O)O[C@H]1C[C@@]2(C[C@]3([C@@H]1[C@@]4(CCC[C@@]([C@H]4CC3)(C)CO)C)C(=O)C2=C)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
