3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
3.3622 0.2521 0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 0.5983 -1.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2197 -0.0985 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5391 -1.0456 1.9641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -0.4702 -2.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5814 -0.2986 3.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5344 2.7190 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8110 -2.1368 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1427 2.8794 -0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4881 -2.2971 0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8696 -3.1625 -1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8962 -0.0163 0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 3.7451 0.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9231 -0.5759 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6894 -0.2375 1.1542 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8706 0.0817 -1.2109 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2308 -0.4883 1.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4588 -0.1599 -0.6767 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9454 -0.0477 2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 0.5213 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 0.3248 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 -0.8194 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8680 0.2574 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 1.5519 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.6688 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5888 -0.7229 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 1.4015 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5205 -0.9698 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4550 -2.1345 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8904 2.7168 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 -1.0866 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9342 1.3051 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5742 0.0608 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9726 -3.3159 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9418 -1.6608 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9599 0.8092 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0697 1.1567 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 -1.5541 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 -1.2271 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5616 -0.5954 3.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1183 1.0272 3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2284 0.8675 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2982 -1.9761 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 -0.0456 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -1.6100 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -0.0066 4.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 2.1871 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 2.7543 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1757 -0.9453 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8162 -3.9144 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4545 -2.9027 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -3.9739 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 19 1 0 0 0 0
6 46 1 0 0 0 0
7 24 1 0 0 0 0
7 30 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 25 1 0 0 0 0
9 48 1 0 0 0 0
10 31 1 0 0 0 0
10 34 1 0 0 0 0
11 29 2 0 0 0 0
12 33 1 0 0 0 0
12 49 1 0 0 0 0
13 30 2 0 0 0 0
14 15 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 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 26 2 0 0 0 0
22 29 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 25 1 0 0 0 0
26 45 1 0 0 0 0
27 30 1 0 0 0 0
27 32 2 0 0 0 0
28 31 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 47 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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/C21H18O13/c1-30-16-7(23)2-5-11-10-6(20(29)34-18(11)16)3-8(13(25)17(10)33-19(5)28)31-21-15(27)14(26)12(24)9(4-22)32-21/h2-3,9,12,14-15,21-27H,4H2,1H3/t9-,12-,14+,15-,21-/m1/s1
4.3 InChlKey
BBCVPHJIWIMGCN-OZJCBLQYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)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
