3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-2.1582 1.0122 0.4868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 4.4038 2.7227 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7910 -0.5974 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 -0.7158 -2.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 3.0527 0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 2.5700 -1.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4222 0.3919 -2.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2305 2.2305 -1.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3238 -0.3779 -0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 -3.7522 2.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 -4.3564 -1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 -5.4349 0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 0.8163 1.5180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2268 2.3446 1.5695 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6048 0.2020 0.2171 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7379 2.6159 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9098 0.8504 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5068 0.4686 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 1.9881 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 3.0155 2.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 -1.3149 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5862 0.3392 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6439 2.5429 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5580 0.7354 0.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2410 1.7410 -0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0094 -2.1592 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 -1.8544 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 0.9079 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3138 2.0053 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7275 1.4280 -0.6025 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9422 -0.0493 -0.9291 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1746 -0.9310 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 -3.2381 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 -3.5429 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -4.0823 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -0.4045 -3.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9575 3.6932 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2316 -2.8201 3.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 -3.7241 -2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 0.3864 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 2.8112 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0970 0.4171 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1970 2.2288 2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 3.6982 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 -0.6194 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9459 0.8500 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 2.8945 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 2.6213 3.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 3.4042 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9431 0.8552 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 1.7599 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 -1.6873 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1294 -1.1549 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2974 1.7137 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 -0.2486 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5422 4.8122 3.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 -1.9829 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 -0.8571 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 3.0505 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2269 0.9153 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7567 1.9839 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3595 0.2162 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7461 0.1095 -3.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 -1.3407 -3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4184 -1.3182 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2695 4.5427 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1905 3.4259 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8975 4.0088 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 -5.8560 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8389 -3.4020 3.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -2.2120 3.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 -2.2103 2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9168 -4.5200 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 -3.1347 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 -3.1393 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 56 1 0 0 0 0
3 24 1 0 0 0 0
3 32 1 0 0 0 0
4 22 1 0 0 0 0
4 36 1 0 0 0 0
5 25 1 0 0 0 0
5 59 1 0 0 0 0
6 29 1 0 0 0 0
6 37 1 0 0 0 0
7 28 1 0 0 0 0
7 60 1 0 0 0 0
8 30 1 0 0 0 0
8 61 1 0 0 0 0
9 31 1 0 0 0 0
9 65 1 0 0 0 0
10 33 1 0 0 0 0
10 38 1 0 0 0 0
11 34 1 0 0 0 0
11 39 1 0 0 0 0
12 35 1 0 0 0 0
12 69 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 30 1 0 0 0 0
25 51 1 0 0 0 0
26 34 1 0 0 0 0
26 52 1 0 0 0 0
27 33 2 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16-,20+,22+,25-,27-/m1/s1
4.3 InChlKey
GWDZRGQRNHELQM-NHJKQUFYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(CO4)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红南皮 |
Red Nanmu Bark |
Machilus thunbergii |
| 云芝 |
Coriolus versicolor |
Polysaccharidum Versicolor |
7. 相关靶点
8. 相关疾病
