3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 0 0 0 0 0 0999 V2000
-0.2269 -1.5346 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 2.9944 -0.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 -0.7119 -1.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9797 2.4507 0.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 -3.3795 -0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7229 -2.6445 0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5950 0.7651 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 -0.6079 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 -1.1033 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 1.1462 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 0.2555 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 1.6473 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1006 -0.2264 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4769 -1.0877 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 1.2641 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2380 -2.5737 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0686 2.0804 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0735 -0.3444 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0911 0.6334 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4649 -2.0619 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7614 -1.6895 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4566 0.0688 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 -3.2701 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 2.3236 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 -3.9426 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3360 0.3531 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0344 3.4894 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9319 1.5137 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1319 -4.6162 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 -4.0774 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8248 3.6611 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4409 4.7642 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7990 1.7276 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7656 2.7329 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3090 -3.0462 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 -2.7461 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 1.6879 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7141 2.9920 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3402 1.6800 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9368 -0.7254 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4033 0.9060 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 -3.2189 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3129 1.4384 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 3.3751 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0305 -0.1315 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5046 -0.4998 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2263 -3.4495 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3241 -3.5139 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 -4.5043 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 -5.6872 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 -4.1813 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7010 -3.4620 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8164 -3.7961 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9024 -5.1212 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 4.0800 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6728 4.3333 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2204 2.7056 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1910 5.5631 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5938 5.0734 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1126 4.7311 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7977 2.0595 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3603 2.4847 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9138 0.8064 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 3.6372 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6053 2.8170 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8306 2.7520 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 44 1 0 0 0 0
3 13 1 0 0 0 0
3 45 1 0 0 0 0
4 15 2 0 0 0 0
5 20 1 0 0 0 0
5 47 1 0 0 0 0
6 21 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
14 20 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 24 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 27 2 0 0 0 0
24 43 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5,6-tetrahydroxy-2,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C28H32O6/c1-14(2)7-10-17-13-20-25(32)21-24(31)18(11-8-15(3)4)23(30)19(12-9-16(5)6)27(21)34-28(20)26(33)22(17)29/h7-9,13,29-31,33H,10-12H2,1-6H3
4.3 InChlKey
UVAAZIOBAWMBHC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C(=C1O)O)OC3=C(C(=C(C(=C3C2=O)O)CC=C(C)C)O)CC=C(C)C)C
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
