3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 94 0 1 0 0 0 0 0999 V2000
-1.9783 0.1327 -2.6959 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7981 2.2545 -0.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 1.1700 -0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 2.9551 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6746 -1.5160 -0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 -3.0615 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 1.5640 2.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5491 0.4722 -0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4645 0.2104 2.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3502 2.3155 1.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1696 4.2441 1.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2080 -5.0693 0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 -4.1952 2.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5603 -1.1091 1.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4771 -2.9449 0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1347 0.5816 -0.6812 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1446 0.0975 -1.6881 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8128 0.1052 -1.2661 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3149 1.0634 -1.5445 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3780 0.2320 -3.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 2.0825 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 0.8635 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4481 0.4845 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2669 0.8673 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 1.5613 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4395 0.6123 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4998 -0.1772 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 1.5687 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 2.2629 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 0.7121 -0.9530 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3255 0.8535 0.0521 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6405 2.2637 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 2.5569 -0.0404 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4383 2.2956 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0810 2.8323 1.0015 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4832 0.0783 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5434 -0.7114 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 -0.7398 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4707 -2.8849 -0.5538 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1536 -3.6819 0.7103 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5351 -0.5836 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 -3.3286 1.2445 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7075 -3.4546 0.1466 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1392 -2.6614 -1.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1883 -2.8749 -2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 0.5258 2.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8240 -0.8248 3.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3194 0.1727 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4132 -0.9543 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 -0.9531 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7115 1.3638 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 1.1952 -3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 -0.5586 -3.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 2.6133 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1347 2.5443 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 0.3218 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 1.5819 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 1.1193 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5160 -0.2852 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3869 1.2954 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 2.8098 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1781 0.1903 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1646 3.1551 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8735 2.9433 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 2.3955 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3597 -1.2263 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8686 -1.1310 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 -0.7798 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3941 -3.2753 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8984 -3.5028 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 -2.3099 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5472 -4.5105 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.5868 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6893 1.0533 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1677 -3.9285 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 -2.3061 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 -2.5594 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9791 1.7659 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 4.5564 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1166 -5.2675 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 -5.1095 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6001 -2.0004 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4156 -0.8957 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 0.4805 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 -0.4365 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3025 0.7371 3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9246 -0.5949 4.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7591 -0.8699 3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2960 -1.7929 3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 30 1 0 0 0 0
3 33 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 39 1 0 0 0 0
6 44 1 0 0 0 0
7 28 1 0 0 0 0
7 46 1 0 0 0 0
8 31 1 0 0 0 0
8 74 1 0 0 0 0
9 36 1 0 0 0 0
9 47 1 0 0 0 0
10 34 1 0 0 0 0
10 78 1 0 0 0 0
11 35 1 0 0 0 0
11 79 1 0 0 0 0
12 40 1 0 0 0 0
12 80 1 0 0 0 0
13 42 1 0 0 0 0
13 81 1 0 0 0 0
14 41 1 0 0 0 0
14 83 1 0 0 0 0
15 43 1 0 0 0 0
15 82 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 56 1 0 0 0 0
25 29 2 0 0 0 0
25 57 1 0 0 0 0
26 36 1 0 0 0 0
26 58 1 0 0 0 0
27 37 2 0 0 0 0
27 59 1 0 0 0 0
28 32 2 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 38 1 0 0 0 0
30 60 1 0 0 0 0
31 34 1 0 0 0 0
31 62 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
34 35 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 41 2 0 0 0 0
37 41 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 40 1 0 0 0 0
39 69 1 0 0 0 0
40 42 1 0 0 0 0
40 70 1 0 0 0 0
42 43 1 0 0 0 0
42 71 1 0 0 0 0
43 44 1 0 0 0 0
43 72 1 0 0 0 0
44 45 1 0 0 0 0
44 73 1 0 0 0 0
45 75 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
47 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C32H42O15/c1-13-23(34)25(36)27(38)31(45-13)44-12-22-24(35)26(37)28(39)32(47-22)46-19-7-5-15(9-21(19)41-3)30-17-11-42-29(16(17)10-43-30)14-4-6-18(33)20(8-14)40-2/h4-9,13,16-17,22-39H,10-12H2,1-3H3/t13-,16-,17-,22+,23-,24+,25+,26-,27+,28+,29+,30-,31+,32+/m0/s1
4.3 InChlKey
GEGNXQRNXQAJGC-XBBXJXAMSA-N
4.4 Canonical 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=C(C=C3)[C@H]4[C@H]5CO[C@@H]([C@H]5CO4)C6=CC(=C(C=C6)O)OC)OC)O)O)O)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
