3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 62 0 0 0 0 0 0 0999 V2000
0.0435 -2.7115 2.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -1.5889 -2.0811 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 -1.7496 -3.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7355 0.2748 -2.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4139 0.3221 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2817 1.5611 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -0.8990 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 -2.5518 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2849 -2.1538 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 2.8528 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 3.0932 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6481 -1.4120 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 1.9430 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3181 2.2109 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 -1.6851 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 -2.2564 1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 -1.3189 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 -1.4207 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 -1.4214 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 -1.8903 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 3.6953 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7398 2.4997 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8498 -1.0357 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7424 2.9151 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 -0.8332 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 3.1555 2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 3.1883 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8254 -2.7836 3.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4765 0.0644 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 0.5851 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8406 2.3901 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7599 1.3814 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -3.3530 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0062 -3.0188 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 2.9050 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 4.1542 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -0.9448 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3736 1.3992 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 1.1574 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 2.3402 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7619 -2.4315 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2113 -1.4657 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 -0.7663 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4897 -1.9471 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 3.4285 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 3.5782 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 4.7519 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9626 2.3612 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 -1.3061 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3874 -1.5525 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 0.0448 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -1.2169 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0090 4.1213 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9005 2.3624 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4465 3.1724 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2684 3.0154 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 4.2294 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8534 2.5327 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 -3.1661 4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1873 -1.7929 3.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6407 -3.4970 3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5378 -1.4160 -4.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 28 1 0 0 0 0
2 15 1 0 0 0 0
2 52 1 0 0 0 0
3 25 1 0 0 0 0
3 62 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 12 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 22 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-4-methoxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
4.2 InChl
InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-21(28-6)15-19(5)22(23(20)25)24(26)27/h9,11,13,15,25H,7-8,10,12,14H2,1-6H3,(H,26,27)/b17-11+,18-13+
4.3 InChlKey
ARZABMWMUVWDJX-OUBUNXTGSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)CCC=C(C)C)OC
4.5 lsomeric SMILES
CC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)OC
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
