3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
1.8715 -2.5306 1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1483 -0.0936 -0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 -0.4046 0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 -0.9123 -0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4336 -3.8794 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7698 -4.1813 -1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 -5.3458 -0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4781 -3.1644 1.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7100 -2.4041 1.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 -1.9181 -2.6076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 2.4829 0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4576 -1.2927 -0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 4.2697 0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2716 2.8610 -0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 4.5857 -1.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1321 -3.2995 -0.3111 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5946 -2.9214 -0.4060 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1112 -4.3286 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9456 -2.3572 0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1588 -2.0672 0.5941 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8958 -1.9658 -1.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7503 -3.6567 0.4051 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7751 -0.9231 0.5551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7515 -1.5079 0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8465 -0.5415 -0.8203 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7427 -4.6098 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 -0.2866 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 0.8176 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 0.1344 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 0.9894 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 -0.1583 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 1.4034 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 2.2556 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 1.9243 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1483 3.3606 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5283 3.1933 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2707 1.7856 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9038 2.3793 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 1.5538 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 2.7415 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 1.9160 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9594 2.5098 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7905 4.9131 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6554 6.0802 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9391 2.5934 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8870 -3.0023 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9618 -3.0950 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4744 -4.8031 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6551 -2.3930 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 -1.3127 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8908 -2.3412 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -3.3268 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 -0.9153 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 -0.7648 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5549 0.1172 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 -4.9489 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 -5.4853 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 -4.0993 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6429 -0.8393 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7643 -0.2388 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9766 0.7452 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -3.1977 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 -4.5035 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6485 -4.9393 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8540 -3.1415 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7635 -1.5855 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1103 -1.3700 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 1.8213 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 4.3498 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 2.5639 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 1.0987 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7363 3.2026 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8183 1.7085 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5163 5.7320 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 6.5689 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0720 6.8020 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9731 2.9357 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9788 1.5194 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5012 3.1632 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
3 28 1 0 0 0 0
4 24 1 0 0 0 0
4 29 1 0 0 0 0
5 16 1 0 0 0 0
5 62 1 0 0 0 0
6 17 1 0 0 0 0
6 63 1 0 0 0 0
7 18 1 0 0 0 0
7 64 1 0 0 0 0
8 19 1 0 0 0 0
8 65 1 0 0 0 0
9 20 1 0 0 0 0
9 66 1 0 0 0 0
10 21 1 0 0 0 0
10 67 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 31 2 0 0 0 0
13 36 1 0 0 0 0
13 43 1 0 0 0 0
14 42 1 0 0 0 0
14 45 1 0 0 0 0
15 43 2 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
28 34 2 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
30 31 1 0 0 0 0
30 33 2 0 0 0 0
32 37 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 68 1 0 0 0 0
35 36 2 0 0 0 0
35 69 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
41 73 1 0 0 0 0
43 44 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
45 77 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(4-methoxyphenyl)-4-oxo-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] acetate
4.2 InChl
InChI=1S/C30H34O15/c1-11-20(32)23(35)25(37)29(40-11)44-18-10-16(42-13(3)31)9-17-19(18)22(34)28(27(43-17)14-5-7-15(39-4)8-6-14)45-30-26(38)24(36)21(33)12(2)41-30/h5-12,20-21,23-26,29-30,32-33,35-38H,1-4H3/t11-,12+,20-,21+,23+,24-,25+,26-,29-,30+/m0/s1
4.3 InChlKey
OYJBVFOLIWKKBW-OFIUJKQYSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC3=C2C(=O)C(=C(O3)C4=CC=C(C=C4)OC)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)OC(=O)C)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
