3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
2.4937 0.1606 -1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4683 1.5975 -1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5586 -0.5791 -2.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 -1.2765 2.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8857 -0.7341 2.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0202 1.3588 -1.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6937 -0.8734 -0.4068 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2921 -0.7790 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 -0.7512 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2586 0.4563 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5514 0.5239 -1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 -1.9466 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7431 -1.8790 -1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0972 -0.8440 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2937 -0.6437 -2.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1445 -0.3130 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7796 0.1803 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 1.8598 -2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5220 -3.1404 -1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 2.3269 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4768 -0.2639 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7454 0.7556 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1290 3.4440 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2154 3.8689 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 -3.3238 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0762 0.8073 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4414 0.2942 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9649 3.4257 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 4.3955 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 -3.9138 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 1.9310 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5960 -4.0628 1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1695 -4.5020 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 1.1202 2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -0.3722 2.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7045 1.6919 3.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 -1.8368 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 -1.5603 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 0.2087 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0135 -2.9060 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 1.7591 -3.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3670 2.5978 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9779 -3.1736 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8497 -4.0062 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0423 1.6916 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4651 1.1546 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1798 3.4675 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3254 4.9602 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -2.9263 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2237 1.4387 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4786 0.3340 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9405 -1.4551 -2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7679 3.8381 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 3.8784 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7732 4.8771 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1935 5.1819 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 3.9132 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1492 -1.1577 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9414 1.4655 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7969 -5.1210 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3293 -3.5766 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5235 -3.6061 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 -3.9126 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3255 -5.5257 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4036 -4.5649 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8844 1.3112 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3860 -0.8665 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1179 -0.7354 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 -0.6746 3.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 1.8905 4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 2.6041 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 0.9763 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 50 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 14 2 0 0 0 0
5 21 1 0 0 0 0
5 58 1 0 0 0 0
6 26 1 0 0 0 0
6 66 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 37 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 25 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 27 1 0 0 0 0
22 26 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 30 2 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
28 54 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 32 1 0 0 0 0
30 33 1 0 0 0 0
31 34 2 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-22-29(34)20(11-9-18(3)4)13-23(30(22)35)26-16-25(33)28-24(32)14-21(31)15-27(28)36-26/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/b19-10+
4.3 InChlKey
WPROLIAXVJPKCX-VXLYETTFSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C(=CC(=C1O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C(=CC(=C1O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)/C)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
7. 相关靶点
8. 相关疾病
