3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-2.6992 0.2740 0.6753 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 -3.2849 0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 1.8056 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8723 -0.7190 -1.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5201 -3.4523 -0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 3.4472 -0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 4.3372 2.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5074 4.0225 1.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 -5.9800 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 -1.6909 -1.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 -1.4246 3.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 -0.4438 0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9880 2.3440 -0.8453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8421 -1.1395 -2.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7220 1.2053 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 -0.9843 0.0013 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1459 -1.4971 -0.0823 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8173 -1.9649 0.7823 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1912 -2.9570 -0.5326 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2412 -3.8139 0.3062 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8741 1.3534 -0.2360 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6037 2.5019 0.4584 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7026 3.1736 1.4960 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3600 3.5695 0.8805 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7310 2.3648 0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3567 -1.5600 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1859 -5.2532 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5396 2.7463 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -1.4387 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3227 -1.3095 1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6502 -1.0648 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 -0.9363 1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 -0.8138 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 3.2446 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 -0.9302 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4634 4.3050 -2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 -0.5261 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3338 -0.3056 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7474 0.0915 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2099 1.2702 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6205 -0.7127 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5454 1.6446 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9561 -0.3384 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4185 0.8402 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3530 -0.8508 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6605 -1.3638 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 -2.0027 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 -3.0245 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5544 -3.8345 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4659 1.0597 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 2.1338 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5342 2.4984 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5009 4.4071 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 1.5928 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 -5.2931 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 -5.7338 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4737 -0.8613 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 3.5161 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 1.8834 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 3.1197 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7583 -3.4071 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1963 4.0592 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3495 3.2764 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 -0.7395 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 -6.8908 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1691 -1.5469 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 -1.2115 3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7046 4.2537 -2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4609 5.2893 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4451 4.1391 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3501 -0.4234 -2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 1.9128 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2767 -1.6358 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8997 2.5643 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6265 -0.9740 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1802 0.5346 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 57 1 0 0 0 0
5 19 1 0 0 0 0
5 61 1 0 0 0 0
6 22 1 0 0 0 0
6 34 1 0 0 0 0
7 23 1 0 0 0 0
7 62 1 0 0 0 0
8 24 1 0 0 0 0
8 63 1 0 0 0 0
9 27 1 0 0 0 0
9 65 1 0 0 0 0
10 29 1 0 0 0 0
10 66 1 0 0 0 0
11 30 1 0 0 0 0
11 67 1 0 0 0 0
12 33 1 0 0 0 0
12 38 1 0 0 0 0
13 34 2 0 0 0 0
14 35 2 0 0 0 0
15 44 1 0 0 0 0
15 76 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 26 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 27 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 28 1 0 0 0 0
25 54 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 38 2 0 0 0 0
37 71 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 72 1 0 0 0 0
41 43 2 0 0 0 0
41 73 1 0 0 0 0
42 44 2 0 0 0 0
42 74 1 0 0 0 0
43 44 1 0 0 0 0
43 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
4.2 InChl
InChI=1S/C29H32O15/c1-10-21(35)24(38)28(41-11(2)31)29(40-10)44-27-25(39)22(36)18(9-30)43-26(27)20-15(34)8-17-19(23(20)37)14(33)7-16(42-17)12-3-5-13(32)6-4-12/h3-8,10,18,21-22,24-30,32,34-39H,9H2,1-2H3/t10-,18+,21-,22+,24+,25-,26-,27+,28+,29-/m0/s1
4.3 InChlKey
LZJPVHFGHOYXRZ-HVEVQSOCSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)OC(=O)C)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
