3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
3.3389 0.8451 -1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 1.7495 1.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 -1.2171 -0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4023 2.8528 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0376 4.2913 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 0.8929 0.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 4.8048 0.7219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2433 5.4780 -0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7044 0.1129 1.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 3.1060 -1.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 2.0703 -2.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1732 1.0201 2.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5096 -2.0977 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6517 -0.6095 -0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7227 -5.6443 0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1321 -6.0365 0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 2.9559 -0.6585 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1049 2.2620 0.4738 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7628 4.0213 0.9631 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7141 4.1512 -0.2267 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0511 2.2094 -0.9820 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2457 0.7630 0.2081 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3562 2.5614 1.1766 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8615 3.1455 -0.1301 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9078 0.1411 -0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3444 1.7393 0.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3360 2.8150 -2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 2.3906 2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 -2.1024 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3214 -0.4261 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 -1.6709 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0615 -1.0108 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 -3.4398 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4160 -1.1748 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 -2.5805 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8950 -2.3553 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0626 -3.9157 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3879 -4.3517 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5604 -2.9800 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2494 -2.5194 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 -3.1096 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0495 -4.8527 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4096 -4.2847 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 2.4386 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 3.0138 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 4.4222 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1756 4.0327 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 2.2336 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0023 0.5838 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7817 2.1821 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5832 3.4646 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 0.1870 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7683 1.3935 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 3.8565 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 2.7664 -3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0423 2.6976 3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 2.9618 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2782 3.8049 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4585 4.2499 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 4.4473 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4903 6.0917 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0480 0.2643 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 2.8300 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4189 1.1463 -2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0067 0.5216 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 -0.6470 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 -0.4612 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4605 -3.7612 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0924 -3.1170 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8967 -4.1529 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -4.9671 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2841 -1.2808 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 -5.7347 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 18 1 0 0 0 0
4 58 1 0 0 0 0
5 17 1 0 0 0 0
5 59 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 19 1 0 0 0 0
7 60 1 0 0 0 0
8 20 1 0 0 0 0
8 61 1 0 0 0 0
9 22 1 0 0 0 0
9 62 1 0 0 0 0
10 24 1 0 0 0 0
10 63 1 0 0 0 0
11 27 1 0 0 0 0
11 64 1 0 0 0 0
12 28 1 0 0 0 0
12 65 1 0 0 0 0
13 35 1 0 0 0 0
13 39 1 0 0 0 0
14 34 1 0 0 0 0
14 72 1 0 0 0 0
15 38 1 0 0 0 0
15 73 1 0 0 0 0
16 42 2 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 28 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 52 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
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 33 2 0 0 0 0
30 32 1 0 0 0 0
30 34 2 0 0 0 0
31 35 2 0 0 0 0
31 66 1 0 0 0 0
32 36 2 0 0 0 0
32 67 1 0 0 0 0
33 38 1 0 0 0 0
33 68 1 0 0 0 0
34 40 1 0 0 0 0
35 37 1 0 0 0 0
36 39 1 0 0 0 0
36 41 1 0 0 0 0
37 38 2 0 0 0 0
37 42 1 0 0 0 0
39 43 2 0 0 0 0
40 41 2 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
42 43 1 0 0 0 0
43 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
4.3 InChlKey
BISZYPSIZGKOFA-IPOZFMEPSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
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
