3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-1.4074 1.2408 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 0.4277 2.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 0.5151 -1.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 2.4650 1.9429 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 3.1511 0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7908 0.9164 -0.9882 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 -0.6239 2.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8165 -1.5029 -2.8737 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6115 -4.1384 -1.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 3.9039 0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 -5.7964 1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8297 2.1017 -0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6473 0.0865 0.5572 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8489 0.3337 0.3931 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8015 0.9411 0.1707 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1459 -1.1107 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 1.0330 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2586 1.1390 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6222 2.1656 0.5748 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7623 -0.1040 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 1.9078 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4242 1.3200 -0.9755 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5095 0.1254 -1.2689 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3715 -2.3562 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 1.3982 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7013 -0.4140 -2.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 -2.6791 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 -3.1879 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2525 2.5426 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 0.4934 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 -3.8337 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 -4.3425 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6265 2.7824 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9716 0.7332 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 -4.6655 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4861 1.8777 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 -3.6230 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1707 4.7770 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 -0.5891 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0792 0.1592 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 -1.3837 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 -0.9171 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 0.8723 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9816 2.1073 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9699 0.6062 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 2.0984 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 3.0402 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4961 1.2555 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3029 2.0943 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 -0.6964 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7269 -0.7600 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 0.3501 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6159 1.6992 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5007 3.7500 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 0.2000 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -2.0470 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 -2.9706 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5386 3.2184 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 -0.4017 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 -4.9848 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9519 -1.8275 -3.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6296 0.0197 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 -6.2450 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2649 1.3721 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 -3.8796 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 -2.5339 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1016 -4.0742 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 5.6123 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 4.2882 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 5.2046 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 53 1 0 0 0 0
5 21 1 0 0 0 0
5 54 1 0 0 0 0
6 22 1 0 0 0 0
6 55 1 0 0 0 0
7 20 2 0 0 0 0
8 26 1 0 0 0 0
8 61 1 0 0 0 0
9 31 1 0 0 0 0
9 37 1 0 0 0 0
10 33 1 0 0 0 0
10 38 1 0 0 0 0
11 35 1 0 0 0 0
11 63 1 0 0 0 0
12 36 1 0 0 0 0
12 64 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 24 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 25 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 31 1 0 0 0 0
27 56 1 0 0 0 0
28 32 2 0 0 0 0
28 57 1 0 0 0 0
29 33 1 0 0 0 0
29 58 1 0 0 0 0
30 34 2 0 0 0 0
30 59 1 0 0 0 0
31 35 2 0 0 0 0
32 35 1 0 0 0 0
32 60 1 0 0 0 0
33 36 2 0 0 0 0
34 36 1 0 0 0 0
34 62 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
4.2 InChl
InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(33)26(15,10-14-4-6-17(29)19(9-14)35-2)38-24-23(32)22(31)21(30)20(11-27)37-24/h3-6,8-9,15,20-24,27-32H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24-,26-/m0/s1
4.3 InChlKey
YAVQULWQXQRTKS-KOFHWYBRSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
