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
1.0257 1.7684 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 0.7356 2.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5954 0.5435 -1.3891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0679 3.5426 -0.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0152 4.1529 1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1005 0.0451 -0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 2.9822 -2.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9832 2.8629 -0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 1.0253 4.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5361 -0.9986 0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4000 -0.2192 3.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4023 -4.4967 1.7627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2565 -0.1368 -2.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2470 -4.8436 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9831 0.5344 -4.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 1.5877 0.7521 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0525 2.9606 0.8152 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6001 0.8053 2.0555 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4982 2.8477 1.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5784 2.0218 2.5835 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3594 1.8360 -0.8202 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5755 2.7399 -1.0140 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8411 2.0774 -0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0131 0.6698 -1.0395 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7256 -0.1417 -0.8399 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0785 -0.6153 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0215 1.8027 3.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7964 -1.5041 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5724 -1.4859 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 -1.0535 2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0858 -2.7897 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3886 -2.3592 2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 -3.2324 1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1620 -0.3077 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 -3.6871 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -1.8392 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6585 -3.1145 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2228 -0.9487 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0754 -1.2163 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3630 -1.7516 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 -0.0926 -2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3401 -1.1633 -2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 0.4957 -3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0297 -0.0397 -3.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7961 1.0659 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 3.6461 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 1.3341 2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1158 2.3937 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0446 2.5185 3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 2.2504 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4319 3.7104 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7998 2.0244 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2008 0.7687 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 -0.3190 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5820 1.2487 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5280 2.7508 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 2.9848 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -1.3914 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5911 -2.1256 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 -2.0364 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4806 4.5595 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9280 3.4633 -2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8449 3.7513 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1536 -2.7032 3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9452 0.8941 4.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 -0.6951 4.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 -3.7543 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5739 -0.2409 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0685 -1.2305 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8256 -1.8508 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 -5.0068 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6257 -2.6238 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7657 0.3357 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3418 -1.5839 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 1.3707 -3.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5952 1.2991 -4.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 57 1 0 0 0 0
5 19 1 0 0 0 0
5 61 1 0 0 0 0
6 24 1 0 0 0 0
6 34 1 0 0 0 0
7 22 1 0 0 0 0
7 62 1 0 0 0 0
8 23 1 0 0 0 0
8 63 1 0 0 0 0
9 27 1 0 0 0 0
9 65 1 0 0 0 0
10 29 1 0 0 0 0
10 36 1 0 0 0 0
11 30 1 0 0 0 0
11 66 1 0 0 0 0
12 33 1 0 0 0 0
12 71 1 0 0 0 0
13 34 2 0 0 0 0
14 35 2 0 0 0 0
15 44 1 0 0 0 0
15 76 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 26 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 27 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 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 28 1 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 35 1 0 0 0 0
32 33 2 0 0 0 0
32 64 1 0 0 0 0
34 38 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 39 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 72 1 0 0 0 0
41 43 2 0 0 0 0
41 73 1 0 0 0 0
42 44 2 0 0 0 0
42 74 1 0 0 0 0
43 44 1 0 0 0 0
43 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
4.2 InChl
InChI=1S/C29H32O15/c1-10-25(41-11(2)31)23(38)24(39)29(40-10)44-28-22(37)21(36)18(9-30)43-27(28)20-15(34)7-14(33)19-16(35)8-17(42-26(19)20)12-3-5-13(32)6-4-12/h3-8,10,18,21-25,27-30,32-34,36-39H,9H2,1-2H3/t10-,18+,21+,22-,23-,24+,25-,27-,28+,29-/m0/s1
4.3 InChlKey
RJQUXMJLUPJNPG-XRPNDKIMSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)OC(=O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)OC(=O)C
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
