3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 97 0 1 0 0 0 0 0999 V2000
-1.5625 1.1288 -0.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5960 -1.8742 0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 0.4076 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8207 -3.4170 -0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0109 1.4374 -2.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 3.4587 1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 5.1139 -0.7085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0074 4.2165 -1.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9057 0.9537 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4693 -1.2883 -1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7310 -3.7668 0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6263 -4.2604 1.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 -4.7915 -0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 2.3790 -2.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 -0.0635 2.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 2.6400 2.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1144 1.6042 0.5258 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7921 2.9585 0.3044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8130 3.9621 -0.3048 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7336 -1.3527 0.0331 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7200 -2.3791 -0.4618 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0950 3.3686 -1.5169 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3755 -0.3100 -0.3346 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0945 -0.5645 0.4599 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4154 -1.4007 -0.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8007 -2.7940 -0.2121 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5358 1.9800 -1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5077 -2.8981 0.6001 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1017 0.5533 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3133 -2.1622 -1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0577 -2.0088 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6033 -1.1280 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -3.6724 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 -4.2403 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1740 -1.2091 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 -0.1272 1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0427 0.5735 -2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 0.1564 -2.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 -1.6833 -2.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 1.0477 -2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 -0.7920 -2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 -0.5574 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8375 1.2294 1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 0.3689 2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 2.1557 2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 1.7255 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9756 2.7813 -2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 -1.4660 2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 4.0065 2.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 1.6893 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 2.8611 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0928 4.3100 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6677 -0.3856 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 -2.4556 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 3.3265 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1537 -0.2354 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2959 -0.4512 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8820 -1.2730 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6063 -3.0103 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 2.0576 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7066 -2.7852 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5838 -0.4060 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 0.8510 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 -3.1179 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1621 -1.8206 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3709 -1.7945 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8719 -1.7258 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4201 -2.0675 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5496 -0.7463 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4498 -5.0745 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5332 -4.3727 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 3.5477 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1902 4.8407 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6101 4.2582 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1081 0.9094 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0828 -1.3802 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8998 -3.5918 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4577 0.4691 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 -2.7444 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 -1.1690 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -1.6237 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8534 1.5767 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 -5.1204 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1548 3.1922 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 3.8703 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 2.5564 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5134 2.3652 -3.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -1.6287 2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 -2.0282 3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 -1.8313 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0754 4.5920 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3307 4.3712 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6894 4.1734 3.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 31 1 0 0 0 0
4 33 1 0 0 0 0
5 27 1 0 0 0 0
5 37 1 0 0 0 0
6 18 1 0 0 0 0
6 72 1 0 0 0 0
7 19 1 0 0 0 0
7 73 1 0 0 0 0
8 22 1 0 0 0 0
8 74 1 0 0 0 0
9 23 1 0 0 0 0
9 75 1 0 0 0 0
10 25 1 0 0 0 0
10 76 1 0 0 0 0
11 26 1 0 0 0 0
11 77 1 0 0 0 0
12 34 1 0 0 0 0
12 83 1 0 0 0 0
13 33 2 0 0 0 0
14 40 1 0 0 0 0
14 47 1 0 0 0 0
15 44 1 0 0 0 0
15 48 1 0 0 0 0
16 46 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 53 1 0 0 0 0
21 30 1 0 0 0 0
21 33 1 0 0 0 0
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
28 34 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 35 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 36 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 42 2 0 0 0 0
36 43 1 0 0 0 0
37 40 2 0 0 0 0
37 41 1 0 0 0 0
38 40 1 0 0 0 0
38 78 1 0 0 0 0
39 41 2 0 0 0 0
39 79 1 0 0 0 0
41 80 1 0 0 0 0
42 44 1 0 0 0 0
42 81 1 0 0 0 0
43 45 2 0 0 0 0
43 82 1 0 0 0 0
44 46 2 0 0 0 0
45 46 1 0 0 0 0
45 84 1 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
47 87 1 0 0 0 0
48 88 1 0 0 0 0
48 89 1 0 0 0 0
48 90 1 0 0 0 0
49 91 1 0 0 0 0
49 92 1 0 0 0 0
49 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
4.2 InChl
InChI=1S/C33H44O16/c1-42-19-6-4-15(10-21(19)43-2)8-17-13-45-31(41)18(17)9-16-5-7-20(22(11-16)44-3)47-33-30(40)28(38)26(36)24(49-33)14-46-32-29(39)27(37)25(35)23(12-34)48-32/h4-7,10-11,17-18,23-30,32-40H,8-9,12-14H2,1-3H3/t17-,18+,23+,24+,25+,26+,27-,28-,29+,30+,32+,33+/m0/s1
4.3 InChlKey
FEQSYBHDHIPRKS-QWNZGVGBSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)OC
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
