3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
3.5950 -1.2826 -0.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 0.5646 0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7393 1.3458 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5568 -1.0476 1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1177 0.6322 -2.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 2.4995 0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 -2.4388 -0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 2.7886 0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 -3.3764 -0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5132 -2.7277 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9879 3.4374 0.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1686 -0.5040 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5093 0.6673 0.2408 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7781 -0.8329 0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5223 0.9541 -0.8920 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4519 -1.6002 0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2605 0.1057 -0.7438 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6630 -3.1116 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1465 0.4241 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6215 0.0974 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7882 -1.0180 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 -0.0367 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 1.3612 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 1.5429 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5999 -0.8561 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8800 1.0787 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6075 -1.3005 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3764 -2.3717 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 2.4324 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9844 -1.4822 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 0.9169 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8147 -0.3635 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1562 3.5017 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 1.0531 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3716 -1.1777 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2853 2.0240 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 -1.3553 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 0.2093 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1436 -3.4258 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2786 -3.4434 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6996 -3.6311 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5387 2.2937 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0267 -0.7729 2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4866 0.8820 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 -1.7279 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9266 1.7805 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6247 4.4494 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 3.7150 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8564 2.9344 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 -2.6471 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5830 0.3736 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 24 1 0 0 0 0
8 33 1 0 0 0 0
9 28 2 0 0 0 0
10 30 1 0 0 0 0
10 50 1 0 0 0 0
11 29 2 0 0 0 0
12 32 1 0 0 0 0
12 51 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 25 2 0 0 0 0
21 28 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
23 24 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 31 2 0 0 0 0
27 30 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 46 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
33 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dihydroxy-14-methoxy-13-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
4.2 InChl
InChI=1S/C21H18O12/c1-5-12(23)14(25)15(26)21(30-5)31-9-4-7-11-10-6(19(27)33-18(11)16(9)29-2)3-8(22)13(24)17(10)32-20(7)28/h3-5,12,14-15,21-26H,1-2H3/t5-,12-,14+,15+,21-/m0/s1
4.3 InChlKey
LPXGCZRQLILWOH-UKZWKHHHSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)OC)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)OC)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
