3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-0.3238 0.9030 0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 -0.3492 -1.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 4.0268 0.6083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8755 4.5623 1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9944 1.3951 -0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 0.4645 -1.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4184 -0.2408 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6585 -0.6707 0.8890 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7136 1.5805 -1.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8953 -0.2722 -0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3267 0.9805 -1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1897 -0.0231 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7319 0.4268 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9968 1.0299 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1891 -0.5206 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 -1.4837 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2108 -1.9801 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 -1.2477 -0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2493 2.8456 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 0.1561 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 1.1249 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1404 -2.6517 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0682 -2.9118 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -2.3623 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 0.5348 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4592 2.4153 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 1.8269 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 -2.2297 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4811 -3.5158 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7899 2.7644 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 3.4147 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -3.2507 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 -4.5369 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 2.1993 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -4.4044 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0301 -0.2999 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3742 -0.8525 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9710 1.8867 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4864 1.1719 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 1.9302 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 -0.9640 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3092 0.3771 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4038 1.2239 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6745 0.0620 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4423 0.2771 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7429 1.8287 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 -0.9926 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 -1.6605 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4147 -2.3968 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7899 -1.7896 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -1.2890 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 2.6154 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0924 3.5194 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 3.4094 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0252 -2.0465 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5000 -3.6100 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6281 -2.8549 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4723 -3.8876 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4983 -2.5591 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 -3.1008 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 -1.3590 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 -3.6319 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5196 3.1176 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 0.0915 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5727 -3.1509 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4347 -5.4355 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 3.2540 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 -5.2002 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 4.0167 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 25 1 0 0 0 0
2 64 1 0 0 0 0
3 30 1 0 0 0 0
3 69 1 0 0 0 0
4 31 2 0 0 0 0
5 34 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 15 2 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 26 2 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 30 2 0 0 0 0
27 34 1 0 0 0 0
28 32 1 0 0 0 0
28 61 1 0 0 0 0
29 33 2 0 0 0 0
29 62 1 0 0 0 0
31 63 1 0 0 0 0
32 35 2 0 0 0 0
32 65 1 0 0 0 0
33 35 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,4'R,4aR,7S)-5',7'-dihydroxy-4-methyl-4'-phenyl-1-propan-2-ylspiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-6',8'-dicarbaldehyde
4.2 InChl
InChI=1S/C30H34O5/c1-17(2)20-10-9-18(3)21-11-12-30(14-23(20)21)13-22(19-7-5-4-6-8-19)26-28(34)24(15-31)27(33)25(16-32)29(26)35-30/h4-8,14-18,20-22,33-34H,9-13H2,1-3H3/t18-,20+,21-,22-,30+/m1/s1
4.3 InChlKey
FKDKMNYVVXIPCC-VRANUHBXSA-N
4.4 Canonical SMILES
CC1CCC(C2=CC3(CCC12)CC(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H](C2=C[C@]3(CC[C@H]12)C[C@@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)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
