3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
1.5442 -0.9238 1.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6382 1.8016 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5431 0.4432 0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2422 -0.6470 -1.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 2.7850 1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -1.9730 0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3824 -1.6173 1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7278 0.9223 -2.6675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2786 2.5767 0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7911 1.1982 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5283 -1.6451 0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3640 -0.6201 -1.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5967 -2.5317 -2.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8033 0.3447 -0.2636 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0242 -0.5085 -0.0499 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1095 0.2908 1.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0384 0.4907 0.5228 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5456 -1.5506 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 1.6945 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 0.3317 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4583 0.1942 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -0.8497 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0688 1.5505 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9494 0.6982 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2789 -0.5836 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 1.5881 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5063 -0.8121 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 0.4068 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5906 -0.8578 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2610 0.4243 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 0.6017 -0.5889 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4125 1.3711 -0.5831 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5483 0.5365 0.0054 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5997 -0.8432 -0.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2155 -1.5060 -0.6624 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0816 -0.3536 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2102 -2.8115 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 3.9445 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 -3.1750 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8029 -2.0932 2.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8238 1.7078 -3.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1562 -0.0417 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3863 -0.9623 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4435 1.1064 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 0.5292 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0673 -2.3879 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 -1.9484 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5995 1.7569 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 2.5351 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 -1.7703 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4572 2.4352 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2705 1.2849 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8420 -0.9488 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 1.1936 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6773 1.6478 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4533 0.4564 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9901 -0.7376 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9060 -1.7423 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2033 -3.2403 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9024 -3.5427 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5406 3.0790 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8957 1.2982 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1812 -1.7657 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7787 -1.1703 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 4.8042 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 4.1132 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7563 3.9116 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1417 -3.9975 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8938 -3.3749 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7718 -3.1768 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9641 -2.7711 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5716 -2.6783 3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5305 -1.2691 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3624 2.0234 -4.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9634 1.1193 -3.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5265 2.6207 -2.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5822 -3.3740 -3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 31 1 0 0 0 0
4 35 1 0 0 0 0
5 26 1 0 0 0 0
5 38 1 0 0 0 0
6 27 1 0 0 0 0
6 39 1 0 0 0 0
7 29 1 0 0 0 0
7 40 1 0 0 0 0
8 30 1 0 0 0 0
8 41 1 0 0 0 0
9 32 1 0 0 0 0
9 61 1 0 0 0 0
10 33 1 0 0 0 0
10 62 1 0 0 0 0
11 34 1 0 0 0 0
11 63 1 0 0 0 0
12 36 1 0 0 0 0
12 64 1 0 0 0 0
13 37 1 0 0 0 0
13 77 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
23 26 2 0 0 0 0
23 51 1 0 0 0 0
24 30 1 0 0 0 0
24 52 1 0 0 0 0
25 29 2 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
29 36 1 0 0 0 0
30 36 2 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
34 35 1 0 0 0 0
34 57 1 0 0 0 0
35 37 1 0 0 0 0
35 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28+/m0/s1
4.3 InChlKey
WEKCEGQSIIQPAQ-QVYKXMJQSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
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
