3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-3.1400 1.4119 0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8640 -1.8554 2.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2664 3.2497 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 0.2775 -0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0932 -0.9895 2.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2389 1.4952 -1.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2718 1.1042 -2.4200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6964 3.2895 1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9223 -2.8836 -1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7042 -3.4220 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1041 -1.8560 0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2535 -1.0110 0.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5219 0.1761 1.0965 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5558 -0.3467 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4020 1.0284 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0405 0.2034 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3301 -2.2394 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7687 -0.8889 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4332 1.9078 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5720 0.8432 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -0.4105 1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8305 -0.0192 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6631 1.3704 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 -0.3846 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7952 0.8690 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 0.2550 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6494 1.5582 -0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1194 -0.5582 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 1.5083 -1.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1077 1.9963 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9475 0.6032 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 3.8461 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5453 -1.8261 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8994 -0.7332 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3932 -2.3628 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2540 2.0974 -2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0254 1.1321 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8874 -2.3309 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9636 -1.5673 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0896 0.2981 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0586 -1.0517 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3341 -3.7842 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 -1.2775 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6522 0.1866 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3342 -2.6638 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9721 -3.0130 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8471 -1.9642 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 1.2919 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 -0.9107 2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4920 2.0431 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -2.6538 3.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9539 2.3253 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7896 0.1399 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1869 2.5207 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 2.0616 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8190 1.2950 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8919 3.4318 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5962 3.6895 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3619 4.9207 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9251 -2.5502 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0487 -1.1511 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0651 2.1822 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1013 -2.6984 2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 -2.9718 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -2.4882 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 2.9070 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 1.3518 -3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7849 2.5519 -3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5538 1.7176 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4737 -1.5649 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4599 -2.6754 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9756 3.5439 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9371 0.7131 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2538 -4.1325 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7685 -1.3280 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8850 -3.7716 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2846 -3.5253 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3809 -4.7931 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
2 51 1 0 0 0 0
3 19 1 0 0 0 0
3 32 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 35 1 0 0 0 0
6 25 1 0 0 0 0
6 36 1 0 0 0 0
7 29 1 0 0 0 0
7 69 1 0 0 0 0
8 30 1 0 0 0 0
8 72 1 0 0 0 0
9 39 1 0 0 0 0
9 42 1 0 0 0 0
10 38 1 0 0 0 0
10 74 1 0 0 0 0
11 41 1 0 0 0 0
11 75 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 2 0 0 0 0
18 47 1 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 33 2 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 34 2 0 0 0 0
31 37 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 38 1 0 0 0 0
33 60 1 0 0 0 0
34 39 1 0 0 0 0
34 61 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 40 2 0 0 0 0
37 62 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 73 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol
4.2 InChl
InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+
4.3 InChlKey
LCXGTSCVCJANHX-AATRIKPKSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)C=CCO
4.5 lsomeric SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)/C=C/CO
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
