3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
1.0503 2.7582 0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9025 -0.0446 1.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8180 -3.4038 1.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 5.0275 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 -2.5597 4.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 -0.1050 -0.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 -1.9549 -5.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1415 0.4884 0.5242 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9072 1.5438 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 1.3951 1.0577 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2322 -1.1839 -0.2718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2775 -0.7067 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0235 0.1381 -0.0713 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2652 1.4388 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3840 -1.4973 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 2.7971 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 0.9936 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5019 -1.3920 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9838 2.6415 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 -1.0997 2.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 -2.6204 1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9931 3.9778 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3571 3.8937 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0623 -2.2155 3.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 -2.9755 2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 0.7595 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 0.8593 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8813 -2.6095 -1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4613 -0.3620 -2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9633 0.3906 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1888 0.4903 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2152 -2.7985 -3.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 -0.5511 -3.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 0.2560 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1723 -1.7692 -4.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 0.1135 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2844 1.4525 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0430 -1.9198 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 0.2442 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0519 2.6011 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3083 -0.5444 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4820 4.9337 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 0.3653 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 -3.8438 3.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5177 0.8623 2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 1.0553 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 -3.4256 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 0.5957 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7443 -3.6388 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7508 0.2111 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 0.3908 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 -3.7528 -3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 0.2527 -4.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 5.7975 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 -1.9245 4.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0302 -0.2264 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8487 -2.8536 -5.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 43 1 0 0 0 0
3 21 1 0 0 0 0
3 49 1 0 0 0 0
4 23 1 0 0 0 0
4 54 1 0 0 0 0
5 24 1 0 0 0 0
5 55 1 0 0 0 0
6 34 1 0 0 0 0
6 56 1 0 0 0 0
7 35 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
17 26 2 0 0 0 0
17 27 1 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
21 25 2 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
24 25 1 0 0 0 0
25 44 1 0 0 0 0
26 30 1 0 0 0 0
26 45 1 0 0 0 0
27 31 2 0 0 0 0
27 46 1 0 0 0 0
28 32 1 0 0 0 0
28 47 1 0 0 0 0
29 33 2 0 0 0 0
29 48 1 0 0 0 0
30 34 2 0 0 0 0
30 50 1 0 0 0 0
31 34 1 0 0 0 0
31 51 1 0 0 0 0
32 35 2 0 0 0 0
32 52 1 0 0 0 0
33 35 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,8S,9R,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol
4.2 InChl
InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27-,28+/m0/s1
4.3 InChlKey
LHUHHURKGTUZHU-QWMXJGQVSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)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 |
| 光叶蛇葡萄 |
Hance Snakegrape |
Ampelopsis brevipedunculata var. hancei |
7. 相关靶点
8. 相关疾病
