3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
1.8465 -0.6351 0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 -3.1178 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -1.5881 0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 -4.2132 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1779 -3.0269 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 1.2747 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1743 -0.3658 -1.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8903 -1.0473 2.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 0.4269 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5010 -1.6669 -2.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0501 2.6943 1.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 -2.0067 -0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8026 -2.8624 0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0285 -2.3525 -0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2012 -0.8441 -0.2844 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8723 -0.7596 1.2384 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8939 -1.9328 1.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4987 -0.5635 -0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0967 -1.8710 -0.6638 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0552 -2.9958 -0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8902 -0.1003 -0.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3658 -2.4232 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6487 -4.3520 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 2.1094 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 2.8199 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 2.2466 -1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4100 3.6678 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3620 3.0941 -1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 3.8048 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 4.7108 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 3.4551 2.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 4.0182 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5774 4.4024 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2974 -2.0889 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 -2.8551 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9692 -2.6174 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5822 -0.6167 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3792 0.1689 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 -2.1442 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 -0.1936 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9943 -2.1255 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2285 -2.7994 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 -0.1882 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1072 -3.4702 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 -2.2999 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4590 -4.6242 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0375 -4.3546 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8886 -5.1364 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 -4.2287 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2680 -2.7968 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 -0.5581 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4639 -1.1065 3.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 1.2415 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 -1.4692 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8573 1.7172 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0395 4.2433 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0711 3.1936 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2393 5.5796 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3040 5.1263 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0180 3.2337 3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 3.1513 3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5519 4.5318 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 3.1633 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 5.2528 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 3.8636 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 49 1 0 0 0 0
5 14 1 0 0 0 0
5 50 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 15 1 0 0 0 0
7 51 1 0 0 0 0
8 16 1 0 0 0 0
8 52 1 0 0 0 0
9 18 1 0 0 0 0
9 53 1 0 0 0 0
10 19 1 0 0 0 0
10 54 1 0 0 0 0
11 25 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 33 2 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4,6-8,10,14-28H,1,5,9H2,2-3H3/t10-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1
4.3 InChlKey
KNUPPNGCEAQRSV-XCPHWCDESA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)CC=C)OC)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)CC=C)OC)O)O)O)O)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
