3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
6.0539 -0.2720 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7631 1.2839 1.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 1.4110 0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 2.1266 0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 -1.2120 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -2.8642 -0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7306 -0.7759 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7955 0.4344 0.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2003 1.2879 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2836 2.4989 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7712 -1.7565 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3188 -1.5293 2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 2.1443 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8000 2.4710 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 1.3373 -2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 2.1335 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1068 0.5182 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 0.8843 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8717 -0.8132 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 0.0107 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9001 -1.7348 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2366 -1.3293 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6786 0.7808 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5556 -3.1045 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 2.0536 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 -3.4688 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 -2.5160 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 0.0466 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2139 1.6796 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 0.6711 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6693 3.0597 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 3.1911 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2283 -1.3027 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3945 -2.6255 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7702 -2.1125 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3692 -0.8839 2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0033 -2.3628 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -1.9280 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0186 0.3576 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9592 1.8271 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0217 3.0506 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6164 0.2665 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 1.5384 -3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 1.5849 -2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 3.0627 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8422 1.5605 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0538 -2.0303 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7058 0.4483 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 -3.8239 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7657 2.9728 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 -4.4892 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 39 1 0 0 0 0
2 8 1 0 0 0 0
2 40 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 19 1 0 0 0 0
5 27 1 0 0 0 0
6 27 2 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
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C21H24O6/c1-13(4-6-16(22)21(2,3)24)8-10-26-20-18-15(9-11-25-18)12-14-5-7-17(23)27-19(14)20/h5,7-9,11-12,16,22,24H,4,6,10H2,1-3H3/b13-8+
4.3 InChlKey
HWQSPRJGHSGSPF-MDWZMJQESA-N
4.4 Canonical SMILES
CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)CCC(C(C)(C)O)O
4.5 lsomeric SMILES
C/C(=C\COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/CCC(C(C)(C)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
