3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 69 0 1 0 0 0 0 0999 V2000
-3.0244 1.4685 -1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 0.4255 -2.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5456 0.7991 0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 0.7069 1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -1.9590 1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 3.1486 0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 5.1131 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2665 -3.9103 -0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -3.0665 -4.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0819 -1.2579 2.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7518 -2.5564 3.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6615 1.0432 -0.9109 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4254 0.1340 0.0528 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8362 0.1405 -0.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7590 2.0381 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 1.6944 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 -1.2511 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 3.0222 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0917 3.6550 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 3.3599 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 -0.2332 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8879 1.2869 0.1855 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9271 2.6792 0.8286 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1131 -1.7254 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -0.8657 -2.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 3.9255 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 0.2584 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3852 -3.0305 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 0.7451 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4079 -1.5559 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6669 -1.3237 -3.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -3.4768 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -2.6261 -3.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6244 0.4009 1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4537 -1.9002 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 -0.4326 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2947 0.0034 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 -0.9217 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4230 -1.3788 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9993 -0.9428 3.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0636 -1.6339 2.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 -0.5354 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 4.0114 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8760 4.5408 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 4.0434 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 1.3381 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 2.6561 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 0.1141 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 1.7798 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9407 -2.3277 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 -0.6572 -4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 4.0378 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 -4.4913 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0886 1.1719 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7897 -2.9323 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0101 -0.2453 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4611 0.5219 2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2055 -3.5052 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2511 -1.9139 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 -1.1343 4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 -2.3487 -5.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3832 -0.4593 3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3689 -2.6040 4.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 48 1 0 0 0 0
5 17 2 0 0 0 0
6 23 1 0 0 0 0
6 52 1 0 0 0 0
7 26 2 0 0 0 0
8 28 1 0 0 0 0
8 58 1 0 0 0 0
9 33 1 0 0 0 0
9 61 1 0 0 0 0
10 38 1 0 0 0 0
10 62 1 0 0 0 0
11 41 1 0 0 0 0
11 63 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
15 20 2 0 0 0 0
16 18 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
21 29 2 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 31 2 0 0 0 0
27 36 2 0 0 0 0
27 37 1 0 0 0 0
28 32 1 0 0 0 0
29 34 1 0 0 0 0
29 49 1 0 0 0 0
30 35 2 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
31 51 1 0 0 0 0
32 33 2 0 0 0 0
32 53 1 0 0 0 0
34 38 2 0 0 0 0
34 54 1 0 0 0 0
35 38 1 0 0 0 0
35 55 1 0 0 0 0
36 39 1 0 0 0 0
36 56 1 0 0 0 0
37 40 2 0 0 0 0
37 57 1 0 0 0 0
39 41 2 0 0 0 0
39 59 1 0 0 0 0
40 41 1 0 0 0 0
40 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,5S,12R,13S)-5,13,16,18-tetrahydroxy-4,12-bis(4-hydroxyphenyl)-3,11,21-trioxapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2(7),9,15,17,19-pentaene-8,14-dione
4.2 InChl
InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)25-21(36)11-18-19(34)12-23-30(28(18)40-25)29(38,27(39-23)14-3-7-16(32)8-4-14)26(37)24-20(35)9-17(33)10-22(24)41-30/h1-10,12,21,25,27,31-33,35-36,38H,11H2/t21-,25+,27+,29-,30+/m0/s1
4.3 InChlKey
JTLAASAWWOBQSW-LXOKDWSYSA-N
4.4 Canonical SMILES
C1[C@@H]([C@H](OC2=C1C(=O)C=C3[C@]24[C@@]([C@H](O3)C5=CC=C(C=C5)O)(C(=O)C6=C(C=C(C=C6O4)O)O)O)C7=CC=C(C=C7)O)O
4.5 lsomeric SMILES
-
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
