3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
0.4790 -3.2782 2.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 -5.4833 -0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 1.8253 -0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 1.1670 1.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7832 0.6876 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9705 0.1051 -0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7543 4.3308 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0147 4.5475 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1485 2.1769 -1.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4610 3.5250 -0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0003 -1.3275 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6516 1.1222 1.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7857 4.3110 0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8568 0.5634 -2.7201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 -3.5602 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4643 -2.9758 -0.0828 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5605 -3.3794 1.1107 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7679 -3.3474 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 -3.4126 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9472 -5.0360 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 -2.1674 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7181 -2.4752 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8335 -2.3005 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 -0.9184 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9778 3.1361 0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5924 3.4262 0.7250 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6447 2.2411 0.5326 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8703 2.6255 -1.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7484 -1.3758 -1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3399 2.6446 -0.0882 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8272 1.2083 0.1072 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7789 -2.7056 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3417 3.0479 0.9984 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8812 1.4551 -1.3676 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6501 0.2467 0.2681 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2329 1.9933 1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6669 -1.1845 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 0.0645 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7664 0.1976 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8394 -0.5070 -1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 -0.7373 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 -1.8367 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6589 0.9987 -2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3018 2.2725 2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4649 -2.6381 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7335 0.7270 -3.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 -3.0023 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3553 -1.8829 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 -4.2544 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -2.6621 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 -4.3681 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1365 -3.4341 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 -4.4369 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 -5.1714 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 -5.6609 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 -3.2951 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 -0.7861 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4967 2.3913 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 3.6915 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 3.4433 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6343 2.6041 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8674 2.7477 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4497 0.9234 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 -1.2458 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 -6.4191 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8651 3.1765 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2777 0.5991 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 -3.5631 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0884 -0.7081 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6157 1.9906 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 1.1569 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 -2.0886 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 0.6541 -3.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2414 1.8096 -3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 0.1788 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8525 2.2539 3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 3.2433 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5321 1.4958 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8005 4.6147 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1758 4.7578 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4334 1.4535 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0655 3.2396 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9912 0.2126 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2924 4.1991 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5459 -2.5661 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 -3.3341 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0307 -3.0037 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9161 1.6255 -4.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 -0.1082 -4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 0.9046 -3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
2 65 1 0 0 0 0
3 27 1 0 0 0 0
3 34 1 0 0 0 0
4 27 1 0 0 0 0
4 38 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 35 1 0 0 0 0
6 41 1 0 0 0 0
7 25 1 0 0 0 0
7 79 1 0 0 0 0
8 26 1 0 0 0 0
8 80 1 0 0 0 0
9 28 1 0 0 0 0
9 81 1 0 0 0 0
10 30 1 0 0 0 0
10 82 1 0 0 0 0
11 37 1 0 0 0 0
11 45 1 0 0 0 0
12 31 1 0 0 0 0
12 83 1 0 0 0 0
13 33 1 0 0 0 0
13 84 1 0 0 0 0
14 40 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
18 50 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
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 29 2 0 0 0 0
22 32 1 0 0 0 0
23 37 1 0 0 0 0
23 56 1 0 0 0 0
24 39 2 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
27 61 1 0 0 0 0
28 34 1 0 0 0 0
28 60 1 0 0 0 0
29 40 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 62 1 0 0 0 0
31 35 1 0 0 0 0
31 63 1 0 0 0 0
32 42 2 0 0 0 0
32 68 1 0 0 0 0
33 36 1 0 0 0 0
33 66 1 0 0 0 0
34 43 1 0 0 0 0
34 67 1 0 0 0 0
35 69 1 0 0 0 0
36 44 1 0 0 0 0
36 70 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 71 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 72 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
45 87 1 0 0 0 0
46 88 1 0 0 0 0
46 89 1 0 0 0 0
46 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5S,6R)-2-[4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C32H44O14/c1-14-24(34)26(36)28(38)31(43-14)45-20-7-5-16(10-22(20)40-3)9-18-13-42-30(19(18)12-33)17-6-8-21(23(11-17)41-4)46-32-29(39)27(37)25(35)15(2)44-32/h5-8,10-11,14-15,18-19,24-39H,9,12-13H2,1-4H3/t14-,15+,18+,19+,24-,25+,26+,27-,28+,29-,30-,31-,32+/m1/s1
4.3 InChlKey
JZHXOAXXNPDIQF-INUDIHCOSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(C=C(C=C2)C[C@H]3CO[C@@H]([C@H]3CO)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC)OC)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
