3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
3.7332 -1.4400 -0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8677 2.2101 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4228 1.3795 -1.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6585 0.1102 1.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0886 -1.0786 -2.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4900 -3.9546 -1.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7747 3.0377 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9594 -2.9807 0.9977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 1.5758 2.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2449 -1.8590 2.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6548 1.8720 -2.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 0.6345 -1.3853 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5597 -0.8455 -1.5294 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4119 0.8911 -0.1036 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3236 -1.7235 -1.3207 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2571 -0.0995 0.0436 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6747 -3.2077 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 -0.1594 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6618 3.1900 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 0.8499 1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 -1.4438 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 4.5131 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4058 -0.7094 1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5170 -1.7188 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9311 0.5749 1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8314 -0.9973 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -0.2321 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0722 -1.0574 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0271 -0.2778 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0315 0.4923 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 -0.3254 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9144 1.2150 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7888 0.3970 -2.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7931 1.1673 -1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6524 0.9935 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3421 -1.1087 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0673 0.7770 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 -1.5407 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 0.0861 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1113 -3.5026 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 -3.4560 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9243 1.1004 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3976 -0.8600 -3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 -4.8949 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8114 1.8484 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 -2.2456 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 4.7515 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6025 5.2928 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0278 4.4836 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 0.0885 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1358 0.6686 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5904 -1.3881 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7695 -1.9791 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9240 -3.0312 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 2.3919 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1345 0.5389 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1260 -0.9203 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6922 1.8116 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6890 0.3563 -3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2830 2.3467 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 19 2 0 0 0 0
8 24 1 0 0 0 0
8 54 1 0 0 0 0
9 25 1 0 0 0 0
9 55 1 0 0 0 0
10 26 2 0 0 0 0
11 34 1 0 0 0 0
11 60 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-2-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
4.2 InChl
InChI=1S/C23H26O11/c1-11(25)32-22-21(31)20(30)18(10-24)34-23(22)33-14-8-16(28)19(17(29)9-14)15(27)7-4-12-2-5-13(26)6-3-12/h2-3,5-6,8-9,18,20-24,26,28-31H,4,7,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
4.3 InChlKey
QIEAJYJXGQAYRU-DODNOZFWSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C(C(OC1OC2=CC(=C(C(=C2)O)C(=O)CCC3=CC=C(C=C3)O)O)CO)O)O
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC(=C(C(=C2)O)C(=O)CCC3=CC=C(C=C3)O)O)CO)O)O
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
