3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
0.6304 1.2226 -2.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2205 2.3561 2.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8047 -3.1949 0.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2877 -4.4480 -0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 1.6814 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0574 0.5247 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 2.3027 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 2.8222 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 -1.6738 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0801 -0.5797 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 2.2045 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8202 -2.7331 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 1.8111 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 3.0461 -1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -2.3784 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 1.0576 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 1.6293 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5826 -1.8977 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4540 -0.0595 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 0.1222 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3417 0.6939 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5515 -1.0597 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5645 -3.4499 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 2.4648 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 1.3250 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4357 0.9017 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9459 0.1477 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 3.3949 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 3.5734 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 -0.4557 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 1.6542 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1451 -3.7059 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 -2.8520 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6929 2.3463 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 3.6280 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 3.7509 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0906 -1.4341 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4418 -2.2805 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 -2.1402 2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1564 -1.0376 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2719 -2.7414 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -0.4653 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0564 0.5512 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4587 -0.5728 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2752 -1.8598 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7739 -1.5346 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 0.6119 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 2.0932 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4448 -3.8984 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 47 1 0 0 0 0
2 17 1 0 0 0 0
2 48 1 0 0 0 0
3 23 1 0 0 0 0
3 49 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 2 3 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 3 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(2,6-dihydroxy-4-methylphenyl)-4,8-dimethyldeca-4,8-dienoic acid
4.2 InChl
InChI=1S/C19H26O4/c1-13(5-4-6-14(2)8-10-19(22)23)7-9-16-17(20)11-15(3)12-18(16)21/h6-7,11-12,20-21H,4-5,8-10H2,1-3H3,(H,22,23)
4.3 InChlKey
CXZZEPMOQPJZTG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)CCC(=O)O)O
4.5 lsomeric SMILES
-
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
