3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-0.6045 0.3078 -2.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5844 0.8096 1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 -1.4089 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2701 -0.1993 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9980 2.1709 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 0.4015 -0.5438 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1924 0.8312 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 0.5591 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 0.9066 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 0.8542 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6656 0.3278 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 0.5599 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9378 0.3074 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2840 -0.0744 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9203 0.0621 -2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 2.2193 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0549 0.0547 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 0.3615 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1575 0.3052 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7940 2.6553 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7859 1.7264 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5951 -0.6329 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4640 -1.0544 1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4682 -0.9789 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6902 2.1693 2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 -1.8077 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0077 0.9217 -2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0819 -2.1484 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8053 -3.1605 1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6855 -1.3101 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9418 -2.4259 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9458 -3.3106 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 -0.6958 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 0.2870 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 1.9030 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 0.6421 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 1.9979 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 -0.1337 -3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 2.9625 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0400 0.9940 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9984 0.7373 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 3.7200 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2316 -0.2541 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1315 -1.5201 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 -1.4585 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8582 -1.8973 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6325 -0.1715 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 2.6304 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 2.7475 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0858 2.1888 3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 1.5208 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 1.2021 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0576 0.6295 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9372 1.7819 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9647 -3.9070 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6866 -3.1384 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9530 -3.4878 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6487 -1.6579 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5766 -1.7059 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7686 -0.2230 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9956 -1.5584 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9622 -2.6745 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5345 -3.2639 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5861 -3.0379 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2674 -4.0598 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9222 -3.7846 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 46 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 51 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 28 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
4.2 InChl
InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3/t18-/m0/s1
4.3 InChlKey
GDAAEAXMNLVRCZ-SFHVURJKSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C
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 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 山矾叶 |
Caudate Sweetleaf Leaf |
Symplocos caudata |
7. 相关靶点
8. 相关疾病
