3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 59 0 0 0 0 0 0 0999 V2000
-3.2527 -1.5111 -0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9197 -3.6883 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5450 1.3134 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8752 1.3099 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5197 2.2191 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9113 0.4294 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8003 2.2471 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2510 0.4536 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 3.1247 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3334 -0.3942 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1725 3.2147 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6933 -0.3118 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9270 1.8994 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7314 -1.1862 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 1.0993 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1005 -1.0765 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1524 -0.1029 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1421 -1.9186 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 -1.3571 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5360 0.0501 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4413 -2.4583 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3724 -1.0508 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8251 -2.3050 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 0.2909 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 1.6573 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 0.9483 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2565 2.3357 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 3.2372 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 1.8627 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0562 0.7801 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5427 -0.6018 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1793 1.2234 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 2.6253 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1063 0.0988 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6035 1.4903 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 4.1400 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0004 2.7535 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4443 -0.0694 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0013 -1.4395 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 3.8913 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 3.6937 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5910 -0.6316 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0340 0.7306 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 2.1402 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 1.2676 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3997 -2.2316 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8131 -0.8810 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3498 0.8100 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7698 1.7756 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0307 -1.4028 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4290 -0.0306 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2601 -1.5941 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8594 -2.9762 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1130 -1.8265 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9763 1.0219 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4499 -0.9314 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4884 -3.1541 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8182 -0.6603 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6471 -4.3268 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 58 1 0 0 0 0
2 21 1 0 0 0 0
2 59 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 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 55 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-pentadecylbenzene-1,2-diol
4.2 InChl
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3
4.3 InChlKey
DQTMTQZSOJMZSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC1=C(C(=CC=C1)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
