3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
2.3311 -1.1110 3.2080 I 0 0 0 0 0 0 0 0 0 0 0 0
2.0138 1.4943 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 -1.6782 -2.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 0.5343 -1.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 3.9832 -1.9318 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 5.0874 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 1.6198 2.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 4.3936 2.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8224 -1.4923 -2.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5691 -1.7857 -0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2979 -3.2156 0.8515 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2364 0.0784 0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -3.0685 2.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3912 -3.7888 1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9557 0.7540 -2.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1769 1.7666 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 2.1664 -1.0798 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4253 3.2678 -0.7440 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8466 4.2376 0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2540 3.4883 1.4798 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1867 -0.6978 -1.7816 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7461 -0.4525 -2.2264 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2267 -1.4253 -0.4366 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3615 -2.6857 -0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3335 2.3560 1.0242 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9524 -2.3450 -0.9748 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0135 1.1210 -2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -3.5935 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0976 0.5595 1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 0.8157 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 -0.7440 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0316 -0.2351 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 -1.7969 2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -1.5362 1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 -2.6249 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 -0.9468 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9148 -2.2363 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4012 -0.4985 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2052 0.4327 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 -1.0063 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4002 0.8565 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9871 -0.5828 -2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7911 0.3486 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2816 0.1861 -3.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 2.5892 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 2.8424 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 4.8959 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 3.0982 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7448 0.2423 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7659 -0.0931 -3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8787 -0.7596 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8332 -3.4446 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4471 2.7834 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 -1.6994 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 1.5802 -2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2694 0.3386 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 -4.2647 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 -3.3207 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 -4.1409 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 4.3632 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5746 4.5330 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 4.7517 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 -0.9755 -3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0970 -0.9690 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8501 -2.5631 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4428 1.8278 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 -3.0195 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7747 -3.7044 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9038 0.8286 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1757 -1.7292 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2262 -1.0190 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7493 2.0051 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5460 0.4572 -4.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2377 0.6198 -3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4316 -0.8967 -3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 18 1 0 0 0 0
5 60 1 0 0 0 0
6 19 1 0 0 0 0
6 61 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 20 1 0 0 0 0
8 62 1 0 0 0 0
9 21 1 0 0 0 0
9 63 1 0 0 0 0
10 23 1 0 0 0 0
10 64 1 0 0 0 0
11 24 1 0 0 0 0
11 65 1 0 0 0 0
12 32 1 0 0 0 0
12 36 1 0 0 0 0
13 33 1 0 0 0 0
13 68 1 0 0 0 0
14 35 2 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 72 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
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
37 67 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 71 1 0 0 0 0
44 73 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-iodo-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/C28H31IO15/c1-9-20(32)23(35)25(37)27(41-9)40-8-17-21(33)24(36)26(38)28(44-17)43-16-7-15-18(22(34)19(16)29)12(31)6-14(42-15)10-3-4-13(39-2)11(30)5-10/h3-7,9,17,20-21,23-28,30,32-38H,8H2,1-2H3/t9-,17+,20-,21+,23+,24-,25+,26+,27+,28+/m0/s1
4.3 InChlKey
ODHZOEUTFCPQMO-MBXQFJRTSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)I)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=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)I)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
