3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-2.0639 -0.5560 -0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3956 -2.7835 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4024 1.7540 -0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4756 -3.2388 -0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3714 -3.4130 -0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 2.5462 3.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0395 -1.2727 -1.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2107 1.2898 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 -4.3957 2.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 -3.2650 2.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 -1.0314 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 3.1759 1.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 -2.6905 -1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 1.9670 -0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0342 1.4233 -2.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 -1.8530 0.0793 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8584 -2.1695 -0.5942 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8887 -1.0839 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3269 0.3094 -0.5550 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9513 0.4852 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6634 -3.6920 0.3609 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5292 -4.0060 1.5814 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4292 -2.8488 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 -2.8148 1.9833 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1532 -2.2713 0.7676 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2089 -2.0482 -0.4200 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3167 2.1942 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0317 2.4381 2.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0367 1.8373 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 2.2519 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1410 3.1995 3.1098 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8918 2.6044 1.9888 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3849 1.5665 -1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 -1.6536 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 1.9774 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 1.6391 -1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 3.2198 4.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5808 3.9646 1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1030 1.2211 -2.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 1.3664 -2.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 0.9539 -3.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9490 1.0264 -3.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 2.6764 -3.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 -1.8673 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7302 -2.2558 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2405 -1.1665 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2735 0.4967 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 0.4737 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 -4.6428 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 -4.8592 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 -2.6109 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 -3.8673 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 -2.0332 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9556 -2.9711 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 -1.2394 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 1.4580 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 4.2422 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 1.8378 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5396 -0.7297 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 -1.5444 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4486 -3.3596 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 -1.2194 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2675 1.1472 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 3.7363 5.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 2.2029 4.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 3.7265 4.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 4.7628 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 3.9867 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 4.2257 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 -4.5710 3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8895 -3.9555 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -0.4057 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 1.1641 -2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0294 3.9577 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0066 0.6909 -4.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 0.8162 -4.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 -2.4213 -2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 1.8247 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 2.6306 -3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 2.8622 -4.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 3.4991 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 29 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 17 1 0 0 0 0
5 61 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 18 1 0 0 0 0
7 62 1 0 0 0 0
8 19 1 0 0 0 0
8 63 1 0 0 0 0
9 22 1 0 0 0 0
9 70 1 0 0 0 0
10 24 1 0 0 0 0
10 71 1 0 0 0 0
11 25 1 0 0 0 0
11 72 1 0 0 0 0
12 28 1 0 0 0 0
12 74 1 0 0 0 0
13 34 1 0 0 0 0
13 77 1 0 0 0 0
14 35 1 0 0 0 0
14 78 1 0 0 0 0
15 40 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 34 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 56 1 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 35 2 0 0 0 0
31 37 1 0 0 0 0
31 57 1 0 0 0 0
32 38 1 0 0 0 0
32 58 1 0 0 0 0
33 36 2 0 0 0 0
33 39 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 36 1 0 0 0 0
36 40 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 41 2 0 0 0 0
39 73 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(1R,3R,4S)-4,10-dihydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C28H38O15/c1-9-15-17(18(30)10(2)40-9)26(11-5-4-6-12(38-3)16(11)21(15)33)43-28-25(37)23(35)20(32)14(42-28)8-39-27-24(36)22(34)19(31)13(7-29)41-27/h4-6,9-10,13-14,18-20,22-25,27-37H,7-8H2,1-3H3/t9-,10-,13-,14-,18-,19-,20-,22+,23+,24-,25-,27+,28+/m1/s1
4.3 InChlKey
BFSSNGDHPOHKDH-QKCVHKIXSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](C2=C(C3=C(C(=CC=C3)OC)C(=C2[C@H](O1)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)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
