3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
1.9589 -2.6572 1.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4969 -0.3301 -0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8315 -0.9401 -0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 1.9021 0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9680 -3.9384 1.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 -5.4597 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5051 2.3620 -1.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5889 0.2632 -3.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 -2.5082 3.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1529 -0.2995 0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9060 -4.0918 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 -1.1916 -2.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4704 2.3537 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3233 2.9229 2.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 -1.3954 -1.1281 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 3.1522 4.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7227 -0.5919 -1.8475 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7610 3.9676 -1.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 -3.3833 0.9539 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2970 -4.4240 0.8673 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9314 1.0663 -1.4334 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3010 -0.0090 -2.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3639 -2.1544 1.7427 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5875 -3.7714 0.3553 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5110 0.8643 0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7854 -0.0744 -2.1094 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9722 -1.6207 1.2232 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9938 0.6707 0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7555 -4.7538 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 -1.1977 -2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7652 0.0669 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1280 2.0233 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 1.3268 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 1.7454 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 1.6280 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -0.2674 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 2.5358 2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 0.8302 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2514 2.2579 2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6985 2.0886 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9546 2.6531 2.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3236 0.6184 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6069 3.1454 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2303 1.6770 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8728 2.9381 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 -3.0886 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -4.8847 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0215 1.0310 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7439 -0.9813 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 -1.3844 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 -3.4187 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8200 1.7232 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 0.8674 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3455 -0.9229 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8149 0.2652 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -5.0859 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 -5.6258 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3194 -1.0651 -3.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5365 -2.1733 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 -3.2475 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 -5.0602 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9469 3.0147 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5561 0.2989 -3.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -1.6920 3.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1127 -0.1578 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6374 -4.7322 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 1.2386 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3694 -1.9205 -3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1774 2.3470 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3306 4.1287 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 3.2495 3.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2168 1.5136 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 3.1593 4.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 -1.2474 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5846 3.6474 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 27 1 0 0 0 0
2 26 1 0 0 0 0
2 28 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
6 20 1 0 0 0 0
6 61 1 0 0 0 0
7 21 1 0 0 0 0
7 62 1 0 0 0 0
8 22 1 0 0 0 0
8 63 1 0 0 0 0
9 23 1 0 0 0 0
9 64 1 0 0 0 0
10 25 1 0 0 0 0
10 65 1 0 0 0 0
11 29 1 0 0 0 0
11 66 1 0 0 0 0
12 30 1 0 0 0 0
12 68 1 0 0 0 0
13 33 1 0 0 0 0
13 40 1 0 0 0 0
14 37 1 0 0 0 0
14 71 1 0 0 0 0
15 36 2 0 0 0 0
16 41 1 0 0 0 0
16 73 1 0 0 0 0
17 42 1 0 0 0 0
17 74 1 0 0 0 0
18 45 1 0 0 0 0
18 75 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 29 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 30 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 36 1 0 0 0 0
32 35 2 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 39 2 0 0 0 0
35 67 1 0 0 0 0
36 38 1 0 0 0 0
37 41 2 0 0 0 0
38 40 1 0 0 0 0
38 42 2 0 0 0 0
39 41 1 0 0 0 0
39 69 1 0 0 0 0
40 43 2 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
43 70 1 0 0 0 0
44 45 2 0 0 0 0
44 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13-,14-,17-,18-,20-,21+,22+,23+,26+,27-/m0/s1
4.3 InChlKey
FEWRYXXFMHQZRI-NZKGKEGNSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)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
