3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
2.3275 -0.9003 -1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8995 -3.8041 1.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 -0.3386 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 -4.6879 -0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9570 -2.4797 -1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 -2.0137 -1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 4.0296 -1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9535 -1.4139 0.7883 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7838 -1.3988 2.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8313 -1.6425 0.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4832 -3.1307 -0.0660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9794 -3.3342 -0.2674 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4637 -2.4254 -1.3825 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3410 -1.4227 0.1071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9062 -0.9754 -1.1845 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7403 0.0563 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1495 0.8165 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5499 2.2934 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5321 0.7533 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9922 3.0474 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9127 0.8128 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1323 1.8304 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 1.9810 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4154 4.5076 2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 -0.2613 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5731 2.9793 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 3.0551 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9694 -0.1851 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 2.0404 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 0.9635 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1450 1.0736 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6684 -1.3094 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2714 -2.4022 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4786 3.8858 -2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -1.2534 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 -3.5938 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -3.1714 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8498 -2.7955 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7698 -1.9404 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6672 -0.4593 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8359 0.1235 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 0.5460 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0560 0.7646 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4894 0.3565 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4214 -3.4137 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 -4.8653 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 2.7547 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6436 2.3759 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 -1.8967 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8609 -1.9029 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 2.9892 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3435 2.5796 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2029 1.7339 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5057 4.6005 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0045 5.0281 3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 5.0136 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4821 3.9608 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5666 2.9369 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6881 0.3227 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 2.0553 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3704 0.9409 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 -2.0361 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 -3.3585 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0940 -2.1898 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3495 -2.4466 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8294 4.8118 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0235 3.7794 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 3.0725 -2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 45 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 12 1 0 0 0 0
4 46 1 0 0 0 0
5 13 1 0 0 0 0
5 49 1 0 0 0 0
6 14 1 0 0 0 0
6 50 1 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
8 25 1 0 0 0 0
8 62 1 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 53 1 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 28 2 0 0 0 0
26 27 1 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
28 32 1 0 0 0 0
29 30 2 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyhexyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
4.2 InChl
InChI=1S/C25H34O9/c1-5-6-7-8-16(27)24-22(30)21(29)23(31)25(34-24)33-17-11-15(32-4)10-14-9-12(2)18(13(3)26)20(28)19(14)17/h9-11,16,21-25,27-31H,5-8H2,1-4H3/t16-,21-,22-,23+,24+,25-/m0/s1
4.3 InChlKey
IWMIDPSROIPQSB-IXDJQLSESA-N
4.4 Canonical SMILES
CCCCC[C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C3C(=CC(=C2)OC)C=C(C(=C3O)C(=O)C)C)O)O)O)O
4.5 lsomeric SMILES
-
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
