3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 63 0 0 0 0 0 0 0999 V2000
2.8914 1.2620 -2.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1318 -1.9830 -1.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8873 -2.7024 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 -2.3832 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 -1.6165 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 2.7977 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 1.6115 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2081 -3.4404 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 2.7718 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 -1.9248 2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7914 1.7348 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3643 -3.1046 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 3.9748 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7457 0.5505 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4959 -0.8449 2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 3.8668 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0048 -1.8023 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 -0.7576 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -0.6751 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 5.0903 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3536 -1.4170 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 0.2250 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 0.3834 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0111 -1.2585 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5197 -0.3583 -1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2248 -2.8354 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4527 -3.6577 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5085 -1.4249 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 -2.2321 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 -1.5026 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2440 -0.6583 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 2.8203 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 3.7306 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7629 1.5553 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9697 0.6934 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -4.4069 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5875 -3.5658 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6060 2.6890 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 1.8581 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0606 -2.0467 3.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8386 -2.8864 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3174 2.6573 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5314 1.8242 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 4.8852 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 4.0815 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 -3.8983 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9994 -3.0791 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0995 0.5343 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 0.6995 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 -1.0837 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 0.1168 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 3.7618 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4594 2.9709 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4045 -1.7257 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7211 -0.8430 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 5.2044 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 4.9945 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2610 6.0016 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7350 -2.1202 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 0.7999 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 -0.2350 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0941 1.6901 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3284 -2.5540 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 62 1 0 0 0 0
2 24 1 0 0 0 0
2 63 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 15 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 14 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 17 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 18 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 19 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 20 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 18 2 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 24 1 0 0 0 0
21 59 1 0 0 0 0
22 23 2 0 0 0 0
22 60 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(E)-heptadec-8-enyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9+
4.3 InChlKey
DQSWQRFGZIJUCI-MDZDMXLPSA-N
4.4 Canonical SMILES
CCCCCCCCC=CCCCCCCCC1=CC(=CC(=C1)O)O
4.5 lsomeric SMILES
CCCCCCCC/C=C/CCCCCCCC1=CC(=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
