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
-0.3019 0.8720 -1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4722 -0.2576 1.5728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 4.2781 0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4409 4.7391 -0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 1.7718 2.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8588 -0.1761 -1.1200 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0434 -0.4509 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8170 -0.6849 1.4197 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9721 0.8814 -0.8809 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8449 -0.4577 -1.1347 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9882 0.1715 -2.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7265 -0.6866 -2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 0.3327 1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8117 0.4992 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 -0.5311 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 -1.5033 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3433 -2.1246 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 -1.2747 -0.0663 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4533 2.3211 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6271 0.2042 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 1.1668 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7054 -2.5076 2.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 -3.0874 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5621 -2.1398 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6938 0.6432 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 2.5299 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 2.0040 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 -3.4296 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6094 -1.6417 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 2.9472 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2362 3.5293 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7568 -4.2215 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7304 -2.4334 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0812 2.4402 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8041 -3.7233 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3680 -1.1212 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 -0.5436 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6445 0.8683 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 0.0197 -3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 1.2229 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0130 -1.7431 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1641 -0.4254 -3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5130 1.3042 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5961 0.0720 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3585 -0.4281 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5757 1.2642 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 -0.6950 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1176 -2.5215 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 -1.4395 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 -2.2288 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -1.5986 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6222 2.3958 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 2.9917 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1107 2.7103 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5212 -1.8984 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 -3.5507 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8457 -2.4078 3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6441 -4.1214 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 -2.9813 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3402 -2.9990 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8255 -3.8299 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5706 -0.6529 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 3.1738 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 0.1818 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 -5.2261 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5431 -2.0482 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9913 3.4193 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6763 -4.3403 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 4.4136 0.7324 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'S,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-KNSHKGAVSA-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
