3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-0.3995 -0.4971 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6774 -0.8993 -0.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9862 -3.2373 -0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 1.4389 -1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 1.7938 -0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 -2.6093 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4683 -0.2370 -2.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 1.1384 -0.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 -4.2806 1.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2528 0.9878 -0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7070 -2.4889 2.1316 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7369 -0.8126 1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0287 5.3912 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 6.3901 1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1179 7.1753 1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6280 -4.8505 0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4177 -0.2860 -0.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3299 -2.2896 -0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 -0.8747 -0.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5407 -1.9495 0.0058 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0443 -1.8129 -0.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7371 0.5129 -0.5082 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2263 0.5098 -0.7411 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7824 -2.7999 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 -0.5573 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6173 1.9691 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9841 -0.6236 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0360 -3.4183 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0126 3.3397 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 -3.1206 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2244 -1.5324 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0044 0.2213 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0472 4.2357 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 3.7321 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2650 0.1573 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4849 -1.5965 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7799 -1.8298 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 -4.1324 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5052 -0.7516 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7201 5.0205 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4182 5.5242 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 5.9165 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7000 -3.8534 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0893 -1.5507 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0493 -2.5625 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 -1.1217 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7337 -1.8686 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1692 -1.9914 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 0.8689 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 0.3480 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6375 -2.6121 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 -3.8312 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 -3.3241 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1396 1.1340 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 -2.2061 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8183 0.9323 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 3.9592 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 3.0382 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0446 -1.0292 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1195 -5.1402 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9053 1.5459 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8894 -2.9877 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7163 -1.4968 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5512 4.6439 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4003 5.9479 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 7.6513 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2069 -5.6734 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 0.2797 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3848 -1.3481 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 53 1 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 28 2 0 0 0 0
10 35 1 0 0 0 0
10 61 1 0 0 0 0
11 36 1 0 0 0 0
11 62 1 0 0 0 0
12 39 1 0 0 0 0
12 63 1 0 0 0 0
13 40 1 0 0 0 0
13 64 1 0 0 0 0
14 41 1 0 0 0 0
14 65 1 0 0 0 0
15 42 1 0 0 0 0
15 66 1 0 0 0 0
16 43 1 0 0 0 0
16 67 1 0 0 0 0
17 44 1 0 0 0 0
17 68 1 0 0 0 0
18 45 1 0 0 0 0
18 69 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 24 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 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 30 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 37 2 0 0 0 0
30 38 1 0 0 0 0
31 36 1 0 0 0 0
31 55 1 0 0 0 0
32 35 2 0 0 0 0
32 56 1 0 0 0 0
33 41 1 0 0 0 0
33 57 1 0 0 0 0
34 40 2 0 0 0 0
34 58 1 0 0 0 0
35 39 1 0 0 0 0
36 39 2 0 0 0 0
37 44 1 0 0 0 0
37 59 1 0 0 0 0
38 43 2 0 0 0 0
38 60 1 0 0 0 0
40 42 1 0 0 0 0
41 42 2 0 0 0 0
43 45 1 0 0 0 0
44 45 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1
4.3 InChlKey
RNKMOGIPOMVCHO-SJMVAQJGSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
4.5 lsomeric SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白及 |
Bletilla Striata (Thunb.Ex A.Murray)Rchb.F. |
- |
| 白毛藤 |
Herba Solani Lyrati |
- |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 赤芍 |
Red Peony root |
Radix Paeoniae Rubra |
| 大花紫薇 |
Queen Crapemyrtle |
Lagerstroemia speciosa |
| 诃子 |
Medicine Termilia Fruit |
Fructus Chebulae |
| 款冬花 |
flower bud of common coltsfoot |
flos farfarae |
| 毛果芍药 |
Paeonia lactiflora Pall. var. trichocarpa (Bunge) |
- |
| 玉米须 |
Corn stigma |
Stigma Maydis |
7. 相关靶点
8. 相关疾病
