3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-4.0401 2.6704 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 -0.1597 0.5578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3114 1.0632 -0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0298 1.7948 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1208 -0.7160 1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6423 0.5431 -1.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3687 -0.3688 1.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5659 1.9650 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3105 -0.8035 -1.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9722 3.2734 -0.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3178 -3.2501 1.6452 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6477 4.2079 -2.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8852 -2.8542 0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2623 3.6096 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4062 3.9833 0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 -7.5452 -0.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1681 0.0330 0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8924 1.1311 -0.3769 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1677 0.6478 1.3843 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8997 2.1381 -0.9703 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2596 1.6703 0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3197 1.2964 -0.7608 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4666 -0.1750 -0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2597 1.9923 0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0969 -0.8620 -0.3291 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9668 1.1784 0.1345 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7312 -1.2624 0.3302 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1737 0.1447 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9922 1.2448 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 -2.1118 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6193 3.3168 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 -2.0017 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1879 -2.2995 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 1.6234 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1750 0.3340 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 2.5342 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 -3.5515 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 2.7235 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 -4.0343 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2510 -4.4365 -1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 -5.3719 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 -5.7749 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 -6.2410 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3548 4.0453 -1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3669 4.6555 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 -0.6802 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6047 1.6420 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 1.1396 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 1.6630 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 2.1875 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0913 1.3965 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9642 -0.2509 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6328 2.1673 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6374 -0.8809 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5300 1.1545 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7980 -1.2354 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 -2.0737 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 -1.7251 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2152 3.8642 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2677 2.9902 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 -2.2006 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -1.4066 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5778 -2.3312 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8231 -2.9100 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 -0.5219 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5860 -0.1028 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0194 0.0873 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7914 0.0624 2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8039 1.8824 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8576 -0.7780 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6281 3.1401 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 -4.0854 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1256 4.9522 -2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 -5.7327 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 -3.7668 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 -6.4480 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 4.9379 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 4.3055 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 3.2695 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 4.1059 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 4.7780 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 5.6459 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 -7.6945 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 66 1 0 0 0 0
6 18 1 0 0 0 0
6 67 1 0 0 0 0
7 19 1 0 0 0 0
7 68 1 0 0 0 0
8 22 1 0 0 0 0
8 69 1 0 0 0 0
9 23 1 0 0 0 0
9 70 1 0 0 0 0
10 24 1 0 0 0 0
10 71 1 0 0 0 0
11 32 1 0 0 0 0
11 39 1 0 0 0 0
12 31 1 0 0 0 0
12 73 1 0 0 0 0
13 33 1 0 0 0 0
13 75 1 0 0 0 0
14 36 1 0 0 0 0
14 44 1 0 0 0 0
15 38 1 0 0 0 0
15 45 1 0 0 0 0
16 43 1 0 0 0 0
16 83 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 31 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 33 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 35 2 0 0 0 0
29 36 2 0 0 0 0
30 37 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 38 2 0 0 0 0
35 65 1 0 0 0 0
36 38 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
39 41 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
41 43 2 0 0 0 0
41 74 1 0 0 0 0
42 43 1 0 0 0 0
42 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C29H38O16/c1-39-26-16(42-28-23(37)21(35)19(33)17(8-30)43-28)7-14(12-5-11-3-4-13(32)6-15(11)41-10-12)25(27(26)40-2)45-29-24(38)22(36)20(34)18(9-31)44-29/h3-4,6-7,12,17-24,28-38H,5,8-10H2,1-2H3/t12-,17+,18+,19+,20+,21-,22-,23+,24+,28+,29+/m0/s1
4.3 InChlKey
SRVGYVIWVOOXQO-FQRJZKGRSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1OC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC4=C(C=C(C=C4)O)OC3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
