3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-3.4832 -2.2046 0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 0.0861 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 -1.6049 0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 1.9317 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 3.7990 -1.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1824 3.0030 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1932 -1.6850 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0372 0.9903 0.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2613 4.6114 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7786 2.1197 1.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 2.6942 -0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6451 -2.6320 -2.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 -0.5563 2.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0889 -2.0268 -1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5490 -2.8385 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 -0.9496 0.0937 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4100 1.3693 0.0342 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7979 1.7614 0.5464 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3428 -0.7021 0.5806 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3403 -1.9325 -0.4290 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8304 0.6925 0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0307 3.4966 -0.8339 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2270 -2.5845 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 2.3626 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 2.4100 -0.1047 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1429 2.9906 -0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2445 -3.0879 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -4.1670 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9506 -2.0649 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0024 3.9150 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 -1.5462 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 3.0474 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -2.0994 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 -1.0454 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2157 -1.5849 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7998 -1.0639 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 -1.5887 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5490 -1.0307 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 -0.5605 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -1.7421 -3.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8868 0.0176 2.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 1.3264 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9431 -0.9225 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7777 1.9040 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 -0.8390 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 -0.9832 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0813 0.7341 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -2.2421 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 -3.6744 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2637 1.4780 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 2.3968 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 3.3641 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2591 3.6314 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2269 -2.2255 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 -3.8911 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2892 -3.3883 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 -4.8239 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 -4.7235 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 -4.0149 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 4.9468 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 3.2458 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8253 3.8594 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 2.1821 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1894 2.8910 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1547 -1.5776 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8508 0.9441 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 -0.6520 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6885 5.3116 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 1.6544 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0659 2.3995 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6131 -1.0186 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2472 -2.2479 -4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2484 -0.8210 -2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 -1.4982 -3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6015 1.0571 3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9503 0.0033 2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7593 -0.5519 3.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 20 1 0 0 0 0
3 31 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 26 1 0 0 0 0
5 30 1 0 0 0 0
6 18 1 0 0 0 0
6 64 1 0 0 0 0
7 19 1 0 0 0 0
7 65 1 0 0 0 0
8 21 1 0 0 0 0
8 66 1 0 0 0 0
9 22 1 0 0 0 0
9 68 1 0 0 0 0
10 25 1 0 0 0 0
10 69 1 0 0 0 0
11 32 1 0 0 0 0
11 70 1 0 0 0 0
12 33 1 0 0 0 0
12 40 1 0 0 0 0
13 36 1 0 0 0 0
13 39 1 0 0 0 0
14 37 2 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 30 1 0 0 0 0
22 32 1 0 0 0 0
23 29 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 34 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 35 2 0 0 0 0
34 36 2 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 71 1 0 0 0 0
39 41 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]-4-methoxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C27H36O14/c1-11-5-13(29)18-15(38-11)7-14-12(22(18)35-4)6-17(39-14)26(2,3)41-24-21(32)20(31)19(30)16(40-24)8-36-25-23(33)27(34,9-28)10-37-25/h5,7,16-17,19-21,23-25,28,30-34H,6,8-10H2,1-4H3/t16-,17+,19-,20+,21-,23+,24+,25-,27-/m1/s1
4.3 InChlKey
SJVSLVBGYDDGSZ-OPKDPXHTSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)OC
4.5 lsomeric SMILES
CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)OC
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
