3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
0.3025 0.6746 0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4015 -0.0074 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5742 -3.8041 -0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0209 -3.3480 -0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 2.4544 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9592 1.6113 0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2220 1.8037 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0262 0.3223 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -0.2189 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 -1.6018 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7148 2.2795 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6532 2.3426 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 -0.5189 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 2.5075 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -2.4484 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7901 -2.1496 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8921 -1.1766 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 -1.9016 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 0.1816 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 1.1228 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2228 -1.6021 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6191 3.4318 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 0.7025 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 -0.6573 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 3.3797 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 1.9796 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2403 2.0241 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 1.8293 2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 2.2123 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 3.4141 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9678 2.1830 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8394 -2.5525 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 -2.6562 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 3.8247 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 3.8407 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2832 -0.9878 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0425 -0.7379 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 -4.2023 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 2.5405 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5700 2.5019 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 37 1 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 39 1 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
14 22 2 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
4.2 InChl
InChI=1S/C18H16O6/c1-4-18(2,3)13-11(21)7-10(20)12-14(22)8-5-6-9(19)15(23)16(8)24-17(12)13/h4-7,19-21,23H,1H2,2-3H3
4.3 InChlKey
GXZSMOZDSUSQHH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C=C)C1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)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
