3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 96 0 1 0 0 0 0 0999 V2000
1.4637 4.3684 -1.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 4.2753 1.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6744 2.0850 1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 -0.6103 -1.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 -0.5683 1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 0.0990 -3.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 0.1117 3.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1077 -0.7346 -0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1472 -0.6595 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8575 -3.3780 -1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9929 -3.3546 1.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3134 -4.8185 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4858 -4.7286 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6007 -3.5172 1.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7097 -3.4219 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5117 0.7134 1.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4868 0.8031 -1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5757 3.2940 0.5091 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4600 3.2214 -0.5834 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8662 3.6873 -0.2089 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7780 3.5864 0.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0050 4.3756 1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0363 4.2951 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 2.5385 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 2.4753 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 1.8344 -1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8239 2.1802 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5817 1.7934 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7783 2.1339 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4551 0.7763 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4655 0.7698 2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6727 1.1222 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6620 1.1105 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4885 0.4203 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5021 0.4327 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8830 -1.3400 -0.4258 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9463 -1.2968 0.3967 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1240 -2.7754 -0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2371 -2.7165 0.8830 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8608 -3.5898 0.1706 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9890 -3.5237 -0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0814 -2.8356 0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1800 -2.7396 -0.7266 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7072 -1.4047 1.0920 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7571 -1.3274 -1.1382 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9310 -0.5961 1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9504 -0.4872 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 -1.0319 -3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 -1.0468 3.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 2.2444 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4362 4.4144 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 4.3106 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 5.3869 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 4.2496 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3688 5.2892 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 4.0528 -2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 2.2150 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 2.0901 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9784 2.7213 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7793 2.0406 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 2.6596 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4697 0.9054 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4619 0.9056 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 -1.3679 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2306 -1.3622 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6840 -2.7867 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8035 -2.6919 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1818 -3.8602 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3162 -3.8320 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8665 -2.8318 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9739 -2.6957 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9949 -1.3991 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0370 -1.3571 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6563 -0.5143 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4274 -1.0345 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6807 -0.3700 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4522 -0.9232 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 -1.7760 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 -1.4831 -4.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 -0.7237 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4450 -0.7768 2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 -1.7942 2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4676 -1.4769 4.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3441 -3.3789 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4731 -3.3867 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7879 -5.3053 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0746 -4.4876 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9134 -3.5191 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0171 -3.4540 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0720 1.0924 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0433 1.1802 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 57 1 0 0 0 0
4 34 1 0 0 0 0
4 36 1 0 0 0 0
5 35 1 0 0 0 0
5 37 1 0 0 0 0
6 30 1 0 0 0 0
6 48 1 0 0 0 0
7 31 1 0 0 0 0
7 49 1 0 0 0 0
8 36 1 0 0 0 0
8 44 1 0 0 0 0
9 37 1 0 0 0 0
9 45 1 0 0 0 0
10 38 1 0 0 0 0
10 84 1 0 0 0 0
11 39 1 0 0 0 0
11 85 1 0 0 0 0
12 40 1 0 0 0 0
12 86 1 0 0 0 0
13 41 1 0 0 0 0
13 87 1 0 0 0 0
14 42 1 0 0 0 0
14 88 1 0 0 0 0
15 43 1 0 0 0 0
15 89 1 0 0 0 0
16 46 1 0 0 0 0
16 90 1 0 0 0 0
17 47 1 0 0 0 0
17 91 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 58 1 0 0 0 0
27 32 2 0 0 0 0
27 59 1 0 0 0 0
28 31 1 0 0 0 0
28 60 1 0 0 0 0
29 33 2 0 0 0 0
29 61 1 0 0 0 0
30 34 2 0 0 0 0
31 35 2 0 0 0 0
32 34 1 0 0 0 0
32 62 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
36 38 1 0 0 0 0
36 64 1 0 0 0 0
37 39 1 0 0 0 0
37 65 1 0 0 0 0
38 40 1 0 0 0 0
38 66 1 0 0 0 0
39 41 1 0 0 0 0
39 67 1 0 0 0 0
40 42 1 0 0 0 0
40 68 1 0 0 0 0
41 43 1 0 0 0 0
41 69 1 0 0 0 0
42 44 1 0 0 0 0
42 70 1 0 0 0 0
43 45 1 0 0 0 0
43 71 1 0 0 0 0
44 46 1 0 0 0 0
44 72 1 0 0 0 0
45 47 1 0 0 0 0
45 73 1 0 0 0 0
46 74 1 0 0 0 0
46 75 1 0 0 0 0
47 76 1 0 0 0 0
47 77 1 0 0 0 0
48 78 1 0 0 0 0
48 79 1 0 0 0 0
48 80 1 0 0 0 0
49 81 1 0 0 0 0
49 82 1 0 0 0 0
49 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C32H42O17/c1-42-18-7-13(3-5-16(18)46-30-26(39)24(37)22(35)20(9-33)48-30)28-15-11-44-29(32(15,41)12-45-28)14-4-6-17(19(8-14)43-2)47-31-27(40)25(38)23(36)21(10-34)49-31/h3-8,15,20-31,33-41H,9-12H2,1-2H3/t15-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-/m1/s1
4.3 InChlKey
COHZMNDRCLPQIO-ISBMVDNXSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)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
