3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 96 0 1 0 0 0 0 0999 V2000
-2.6453 0.2127 2.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 -1.8098 -1.8238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -0.4676 -0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0583 -3.4898 -1.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 -2.4779 -2.6393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0867 -3.8711 -0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 1.3517 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 -0.0032 -0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6728 2.0078 -1.2671 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7366 0.6787 0.7857 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7668 1.9956 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1804 0.2857 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0146 0.8947 2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3784 -0.5563 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 -1.1369 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9342 2.3951 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8356 1.1654 -2.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0121 -0.4118 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9177 1.5291 -2.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8689 -1.3905 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 1.6911 1.9392 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2140 -1.8365 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 2.2858 -2.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 1.2645 3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3189 -2.5323 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 3.2007 1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6241 -2.1122 2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 3.4544 -3.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 -2.8824 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 1.8915 2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5090 3.8762 3.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 3.9142 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 -3.4250 2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3515 -1.0728 3.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6157 4.1618 -3.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 4.1679 -3.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 1.3759 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0563 -2.5126 -1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4829 -3.5830 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3969 -2.8431 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 -3.9137 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0867 2.0510 2.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6740 0.0205 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 -3.5437 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8636 3.0743 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 2.7950 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 2.2314 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6252 1.3851 2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2332 -0.0935 2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9407 0.1878 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9940 -0.7796 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 2.0999 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 2.5567 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 3.3683 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8734 0.8518 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8701 2.1077 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3644 0.4172 -3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 1.6433 -3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6780 0.4671 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8147 1.4104 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 -2.6616 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2422 1.8106 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 1.5329 4.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 0.1724 3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7863 2.8753 3.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 4.9633 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5108 3.5294 3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 3.6897 3.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2637 4.9867 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9105 3.4686 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0022 -3.2754 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9172 -4.1530 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3963 -3.8517 3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 -3.2886 3.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9562 -1.0644 4.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2698 -0.0448 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4152 -1.3276 3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 5.1945 -3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 3.7177 -3.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 4.1912 -5.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6721 3.6123 -2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 5.1567 -2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 4.2910 -4.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 -1.9662 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 -3.8773 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 -4.4588 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8673 1.4310 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3389 2.2214 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0940 3.0214 2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0957 0.0697 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2593 -0.7039 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -0.3751 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 -2.0008 -3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 -4.3505 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 2 0 0 0 0
3 18 2 0 0 0 0
4 25 1 0 0 0 0
4 71 1 0 0 0 0
5 40 1 0 0 0 0
5 93 1 0 0 0 0
6 44 1 0 0 0 0
6 94 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
13 21 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 22 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 20 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 25 2 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
21 60 1 0 0 0 0
22 27 2 0 0 0 0
22 61 1 0 0 0 0
23 28 2 0 0 0 0
23 62 1 0 0 0 0
24 30 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 29 1 0 0 0 0
26 31 1 0 0 0 0
26 32 2 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
28 35 1 0 0 0 0
28 36 1 0 0 0 0
29 38 2 0 0 0 0
29 39 1 0 0 0 0
30 37 2 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
37 42 1 0 0 0 0
37 43 1 0 0 0 0
38 40 1 0 0 0 0
38 84 1 0 0 0 0
39 41 2 0 0 0 0
39 85 1 0 0 0 0
40 44 2 0 0 0 0
41 44 1 0 0 0 0
41 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3Z,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
4.2 InChl
InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31-/t27-,28+,37+,38-/m0/s1
4.3 InChlKey
DTTONLKLWRTCAB-BZSUNBQASA-N
4.4 Canonical SMILES
CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C
4.5 lsomeric SMILES
CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)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
