3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 0 0 0 0 0 0999 V2000
4.5285 0.0147 0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 3.1683 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8864 -0.8274 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 1.4703 2.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 3.3049 -1.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1702 2.4401 -2.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7005 -1.2975 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4716 0.9969 0.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8749 -3.3606 0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9525 -5.0570 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 1.6664 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4228 0.8149 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 2.3947 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 2.4598 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 1.5429 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4979 0.0508 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4615 0.7521 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2670 1.7142 -1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6708 1.2244 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4360 0.8326 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9753 0.5328 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6459 -0.8434 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3032 -1.0011 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2017 2.5314 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0445 -1.5616 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 2.3384 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 0.7668 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1264 1.1858 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4006 0.4398 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2511 2.9910 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3851 1.4193 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4493 -1.7976 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9244 -2.9260 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9175 -0.5024 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4648 -2.0351 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0667 -3.7252 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3262 -3.1619 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0014 -1.3477 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5487 -2.8804 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8171 -2.5366 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 2.3685 3.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6164 -4.5603 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 0.0882 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1891 0.8499 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2684 2.7139 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 -0.0900 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1942 2.2512 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1118 3.8534 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 1.0510 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 -3.3671 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1068 0.4247 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4855 -2.3310 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2173 -3.7839 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9881 -1.0726 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3350 -3.7888 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6064 3.2529 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 3.4075 3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4685 2.1601 3.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3017 2.2193 4.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6624 -0.3443 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8397 -5.4555 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9314 -5.2206 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2690 -4.3472 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5682 -5.0936 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 56 1 0 0 0 0
6 18 2 0 0 0 0
7 32 1 0 0 0 0
7 60 1 0 0 0 0
8 29 2 0 0 0 0
9 40 1 0 0 0 0
9 42 1 0 0 0 0
10 36 1 0 0 0 0
10 61 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 17 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
19 27 1 0 0 0 0
20 44 1 0 0 0 0
21 28 2 0 0 0 0
22 34 2 0 0 0 0
22 35 1 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
23 32 2 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 33 2 0 0 0 0
26 30 1 0 0 0 0
26 45 1 0 0 0 0
27 31 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
32 37 1 0 0 0 0
33 36 1 0 0 0 0
33 50 1 0 0 0 0
34 38 1 0 0 0 0
34 51 1 0 0 0 0
35 39 2 0 0 0 0
35 52 1 0 0 0 0
36 37 2 0 0 0 0
37 53 1 0 0 0 0
38 40 2 0 0 0 0
38 54 1 0 0 0 0
39 40 1 0 0 0 0
39 55 1 0 0 0 0
41 57 1 0 0 0 0
41 58 1 0 0 0 0
41 59 1 0 0 0 0
42 62 1 0 0 0 0
42 63 1 0 0 0 0
42 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C32H22O10/c1-38-19-7-3-16(4-8-19)25-14-23(36)30-27(42-25)15-28(39-2)32(31(30)37)40-20-9-5-17(6-10-20)24-13-22(35)29-21(34)11-18(33)12-26(29)41-24/h3-15,33-34,37H,1-2H3
4.3 InChlKey
XLXOFHHXAZAIHM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 卷柏 |
aal-grass of Tamariskoid spikemoss |
Herba Selaginellae |
7. 相关靶点
8. 相关疾病
