3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 0 0 0 0 0 0999 V2000
-3.5001 0.0964 -1.9045 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3744 1.9922 -1.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 -2.0619 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 -2.5318 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 -3.1003 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2068 -1.4796 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 -2.6137 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -1.9376 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0492 -1.3282 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6501 -0.8928 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4425 -0.8441 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 0.0747 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -0.9214 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 0.0523 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 1.0329 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1359 0.0370 1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7257 0.6801 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 1.0141 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7122 2.1743 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2934 2.4820 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6758 2.9413 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 2.8105 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 2.3237 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3657 -1.8637 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3909 -1.1135 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3727 -3.4701 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2871 -2.7404 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 -3.3138 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1151 -4.0408 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1093 -1.2806 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9932 -0.5348 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4051 -3.4079 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 -2.4573 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 -2.8597 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7328 -2.2296 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -0.5275 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 -1.5281 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2463 -1.2674 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8907 -1.6762 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7878 0.3294 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 0.0227 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 0.4586 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 0.2393 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2663 1.7577 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 2.6843 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 1.4123 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 2.9941 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 -0.3864 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8403 4.0169 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 2.3420 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 3.8931 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8934 1.8556 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 2.5831 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 2.7817 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 1.2365 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 48 1 0 0 0 0
2 15 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(8Z,11Z)-pentadeca-8,11-dienyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4-,8-7-
4.3 InChlKey
RMTXUPIIESNLPW-UTOQUPLUSA-N
4.4 Canonical SMILES
CCCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O
4.5 lsomeric SMILES
CCC/C=C\C/C=C\CCCCCCCC1=C(C(=CC=C1)O)O
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
