3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
0.5341 -2.3532 0.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8724 -1.4424 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7287 -1.1297 -1.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 -3.1824 -2.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0711 -5.2361 -1.6780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4657 1.9190 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 0.8259 -1.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -2.0842 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4483 -1.7265 2.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9392 2.7377 3.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7872 3.6294 -4.2914 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3081 0.9039 3.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -2.9157 -2.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3706 -4.0076 -1.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6282 -1.5355 -1.4380 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7433 -3.6520 -0.0253 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4901 -1.2954 -0.4255 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8071 -4.6377 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5772 -0.2847 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 -0.1987 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 1.0461 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5147 -0.8810 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4183 0.0522 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3460 1.4093 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7139 1.7220 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 -0.3012 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3369 -0.4105 2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1933 2.3145 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 1.3847 -2.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 2.7001 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1832 0.4967 2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4388 0.7972 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1117 1.8565 2.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 2.0255 -3.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0176 3.3408 -2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7139 0.8251 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0324 3.0037 -3.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4345 -0.3538 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2009 2.0303 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6421 -0.3273 1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4085 2.0569 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1292 0.8781 2.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 -2.9413 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3302 -4.1361 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5894 -0.7939 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7186 -3.6748 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 -0.3909 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1315 -4.6358 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 -4.3482 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -5.6561 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 -2.4688 -3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 -5.1420 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 -1.2782 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 3.3744 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 0.6304 -3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 2.9718 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8987 0.1379 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1074 1.7576 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 1.7595 -4.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 4.0998 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -2.2593 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5077 2.2502 3.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1048 -1.3111 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6521 2.9586 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 4.2748 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2018 -1.2478 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7772 3.0023 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4921 1.8179 3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 51 1 0 0 0 0
5 14 1 0 0 0 0
5 52 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 20 2 0 0 0 0
8 22 2 0 0 0 0
9 27 1 0 0 0 0
9 61 1 0 0 0 0
10 33 1 0 0 0 0
10 62 1 0 0 0 0
11 37 1 0 0 0 0
11 65 1 0 0 0 0
12 42 1 0 0 0 0
12 68 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 26 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 32 2 0 0 0 0
26 53 1 0 0 0 0
27 31 1 0 0 0 0
28 33 1 0 0 0 0
28 54 1 0 0 0 0
29 34 1 0 0 0 0
29 55 1 0 0 0 0
30 35 2 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 36 1 0 0 0 0
32 58 1 0 0 0 0
34 37 2 0 0 0 0
34 59 1 0 0 0 0
35 37 1 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
38 40 1 0 0 0 0
38 63 1 0 0 0 0
39 41 2 0 0 0 0
39 64 1 0 0 0 0
40 42 2 0 0 0 0
40 66 1 0 0 0 0
41 42 1 0 0 0 0
41 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C30H26O12/c1-14-24(36)26(38)29(41-22(35)11-4-15-2-7-17(31)8-3-15)30(39-14)42-28-25(37)23-20(34)12-19(33)13-21(23)40-27(28)16-5-9-18(32)10-6-16/h2-14,24,26,29-34,36,38H,1H3/b11-4+/t14-,24-,26+,29+,30-/m0/s1
4.3 InChlKey
XTSAKAIOOOOJPS-OKOXDJDNSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC=C(C=C5)O)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
