3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-0.9706 -0.9212 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7302 -1.5024 -0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 -0.1893 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 -4.4705 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9277 -4.4079 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7877 0.1936 0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 -2.3031 1.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2688 -0.9521 0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 0.4967 1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 1.8405 -0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 3.0861 1.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 1.7106 2.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 -2.1056 -1.1074 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5436 -3.2808 -0.1296 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9693 -3.4689 0.3895 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5549 -2.1482 0.8894 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3478 -1.0271 -0.1290 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9597 -1.8247 -1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 -1.2266 -0.7450 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8808 -0.8836 0.5193 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5445 0.5137 1.0567 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5351 1.5630 -0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7410 1.0843 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 1.3224 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 2.3935 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3523 1.3849 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7886 3.5351 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 2.5265 -2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4664 3.6015 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1759 2.3441 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 3.1157 2.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0646 -2.3192 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1189 -3.1258 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6136 -3.9081 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 -1.8735 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 -1.2350 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9431 -0.9738 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 -2.6856 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 -2.1280 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6738 -1.6383 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 0.8033 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 2.5026 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 1.0344 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 1.7815 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -4.4308 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 -5.2297 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0751 -3.0341 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7672 -0.7650 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 -0.1530 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 2.1666 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9824 0.5677 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 4.3950 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 2.5806 -3.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3889 4.4918 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 3.3656 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 3.8970 3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7684 2.1529 3.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 45 1 0 0 0 0
5 15 1 0 0 0 0
5 46 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 16 1 0 0 0 0
7 47 1 0 0 0 0
8 20 1 0 0 0 0
8 48 1 0 0 0 0
9 21 1 0 0 0 0
9 49 1 0 0 0 0
10 22 1 0 0 0 0
10 50 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 30 2 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
4.2 InChl
InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11-,12+,13-,14+,15-,16-,18+,19-/m0/s1
4.3 InChlKey
VHUNCYDAXJGCLO-NKMKIJHLSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=CC=C1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O)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
