3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 1 0 0 0 0 0999 V2000
-3.4400 0.1961 -1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 -0.0486 -0.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 0.5960 3.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 1.9543 -2.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0808 -3.0088 -3.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 6.1609 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6047 1.5943 0.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8433 -1.2559 -1.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 -0.0450 0.9206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9313 -1.5875 0.8440 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7166 0.3331 1.9784 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4081 0.5230 -0.4691 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4461 -2.1135 2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7805 -1.9693 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 0.1975 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 -0.4370 3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 -1.5159 3.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 2.0178 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 -1.0655 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1255 0.0102 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3522 -3.2471 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 0.3012 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9591 -2.1853 4.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1604 -0.1443 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7470 -1.4114 -2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 2.6648 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 2.7565 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 0.1644 1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 -3.5951 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 -0.0677 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3265 -2.6743 -2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 4.0585 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 4.1500 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2268 4.8010 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6096 -0.2151 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7160 -0.5408 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0675 -0.7092 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9484 0.3604 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4299 -1.9592 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2224 0.1760 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7038 -2.1435 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6001 -1.0759 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7654 0.3229 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 -2.0486 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 1.3921 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 -3.2030 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5195 -1.9089 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 -0.0414 4.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2035 -3.9940 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 -1.6906 5.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -3.2263 4.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 -2.1735 4.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 -0.3110 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8977 -0.6944 -3.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 2.3103 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 0.2758 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5580 -4.5897 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7407 4.5670 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7321 4.7240 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 1.2532 3.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1354 2.5721 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 -0.0615 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 -3.9208 -3.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6744 -0.7338 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5221 6.4417 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7420 -2.8001 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9168 1.0119 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9925 -3.1211 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7081 1.5851 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3288 -0.4142 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 22 1 0 0 0 0
3 60 1 0 0 0 0
4 26 1 0 0 0 0
4 61 1 0 0 0 0
5 31 1 0 0 0 0
5 63 1 0 0 0 0
6 34 1 0 0 0 0
6 65 1 0 0 0 0
7 38 1 0 0 0 0
7 69 1 0 0 0 0
8 42 1 0 0 0 0
8 70 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 44 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 45 1 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
16 17 2 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 25 1 0 0 0 0
20 24 2 0 0 0 0
21 29 2 0 0 0 0
21 49 1 0 0 0 0
22 28 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 30 1 0 0 0 0
24 53 1 0 0 0 0
25 31 2 0 0 0 0
25 54 1 0 0 0 0
26 32 1 0 0 0 0
27 33 2 0 0 0 0
27 55 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 35 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
35 36 2 0 0 0 0
35 62 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
39 41 2 0 0 0 0
39 66 1 0 0 0 0
40 42 2 0 0 0 0
40 67 1 0 0 0 0
41 42 1 0 0 0 0
41 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dihydroxyphenyl)-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
4.2 InChl
InChI=1S/C34H28O8/c1-17-10-24-23-8-6-22(37)16-30(23)41-34(26-9-7-21(36)15-28(26)39)33(24)25(11-17)32-29(40)12-18(13-31(32)42-34)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,24-25,33,35-40H,10H2,1H3/b3-2+
4.3 InChlKey
NDPFVAZTXGLXHQ-NSCUHMNNSA-N
4.4 Canonical SMILES
CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C=CC6=C(C=C(C=C6)O)O)C7=C(C=C(C=C7)O)O
4.5 lsomeric SMILES
CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)/C=C/C6=C(C=C(C=C6)O)O)C7=C(C=C(C=C7)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
