3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 39 0 1 0 0 0 0 0999 V2000
1.2770 0.5250 1.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 -1.9456 -1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 2.2387 -0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2524 0.4217 -0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0610 -1.2829 -2.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4324 2.0188 0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 -1.1264 0.7871 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1805 -2.3104 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3393 -0.2978 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 -1.3398 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5112 -0.6693 2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 -1.2551 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 0.9564 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5836 -1.2038 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 -0.4345 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 1.0979 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9774 0.0523 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 0.4134 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 -0.4716 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 1.2485 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0624 1.8028 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 0.3500 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3432 1.2117 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2753 -2.6863 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -3.1726 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2323 -0.4498 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 -1.4485 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 1.7677 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2805 -2.0211 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 1.9212 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6731 2.4288 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 1.9409 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 0.3249 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3102 -1.8923 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3427 2.5479 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 12 2 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 34 1 0 0 0 0
6 23 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 17 2 0 0 0 0
18 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 23 2 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-5,7-dihydroxyspiro[2H-chromene-3,4'-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene]-4-one
4.2 InChl
InChI=1S/C17H12O6/c18-9-2-11(19)15-14(3-9)21-6-17(16(15)20)5-8-1-12-13(4-10(8)17)23-7-22-12/h1-4,18-19H,5-7H2/t17-/m0/s1
4.3 InChlKey
SAXOGBBWXWKZKR-KRWDZBQOSA-N
4.4 Canonical SMILES
C1C2=CC3=C(C=C2C14COC5=CC(=CC(=C5C4=O)O)O)OCO3
4.5 lsomeric SMILES
C1C2=CC3=C(C=C2[C@@]14COC5=CC(=CC(=C5C4=O)O)O)OCO3
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
