3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
3.6030 0.1576 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -4.0178 1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 -1.8104 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3999 -2.7740 -1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0201 -0.5567 -2.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 2.3932 -0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 1.7715 -2.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 -3.3636 3.7565 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 -1.8047 2.6218 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 -2.9873 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 1.5145 -0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 4.9245 2.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 4.3675 2.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 2.9206 1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3324 -1.4748 -2.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8914 -1.5647 0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7967 -1.2090 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2434 -1.4287 -0.8127 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6093 -0.4754 -1.9505 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2271 0.9650 -1.6101 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3535 -2.3648 2.7941 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5679 -2.8658 2.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8309 -2.1151 1.8589 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1107 -3.3422 0.9903 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7923 1.0515 -1.0895 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1770 -3.7966 0.2890 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4447 -2.0667 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0182 -5.1039 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 2.6701 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2077 1.9606 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 3.6618 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 2.2454 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 3.9479 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2132 3.2353 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5592 3.5140 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 1.7815 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 2.7027 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 0.9267 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1768 0.0739 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 0.9706 -2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1569 -0.7348 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 0.1617 -2.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3772 -0.6910 -1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4941 -1.3699 -3.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 -1.4559 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9314 -1.2797 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1436 -0.7928 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9265 1.3852 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5838 -1.4439 3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 -3.1923 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6303 -1.2469 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 -4.1476 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 0.7982 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 -3.0399 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 -1.8110 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5846 -3.1264 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9207 -5.4128 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 -5.0057 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 -5.9127 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7822 -2.9213 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4633 -0.2637 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 1.4089 -3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7643 -3.4541 4.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7916 -1.0189 3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7329 -2.2840 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 1.1972 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 4.2113 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 5.0386 2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0036 0.0279 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0554 1.6318 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 3.6231 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7339 0.2489 -3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6004 -1.4632 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8218 -0.3673 -4.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5925 -1.6883 -4.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2933 -2.0621 -4.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 60 1 0 0 0 0
5 19 1 0 0 0 0
5 61 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 62 1 0 0 0 0
8 21 1 0 0 0 0
8 63 1 0 0 0 0
9 23 1 0 0 0 0
9 64 1 0 0 0 0
10 24 1 0 0 0 0
10 65 1 0 0 0 0
11 32 1 0 0 0 0
11 36 1 0 0 0 0
12 33 1 0 0 0 0
12 68 1 0 0 0 0
13 35 2 0 0 0 0
14 37 1 0 0 0 0
14 71 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 41 1 0 0 0 0
16 73 1 0 0 0 0
17 18 1 0 0 0 0
17 27 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 25 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 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 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
31 67 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 69 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 72 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C28H32O16/c1-9-18(31)21(34)24(37)27(41-9)40-8-16-19(32)22(35)25(38)28(44-16)42-11-6-13(30)17-15(7-11)43-26(23(36)20(17)33)10-3-4-14(39-2)12(29)5-10/h3-7,9,16,18-19,21-22,24-25,27-32,34-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,24+,25+,27+,28+/m0/s1
4.3 InChlKey
FMZXFFXOKZSIMV-NNFRCGBISA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)OC)O)O)O)O)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
