3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 58 0 1 0 0 0 0 0999 V2000
6.4381 1.3615 -1.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6741 2.0240 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 0.4466 -2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7177 0.7314 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5122 -0.5914 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5283 1.7572 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7664 -1.6431 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7646 3.0299 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 -2.1040 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3898 -2.8291 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5773 -2.9369 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 -1.5229 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 -3.4377 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6026 4.0767 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8700 -0.8266 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 -3.9558 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 -4.1726 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 -0.2853 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0014 0.4071 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8619 5.3327 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1214 0.9657 1.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0107 1.4786 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2338 0.7173 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2399 1.9768 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7394 1.1580 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 0.5278 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4902 -0.9935 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9598 -0.3959 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4937 1.3211 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9992 2.0053 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3242 -1.8498 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 -1.2411 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 3.4704 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2685 2.7681 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 -1.2989 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1550 -2.8035 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 -3.6181 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8641 -2.1250 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 -3.3607 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0722 -2.7284 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 -0.8116 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 -2.3291 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9749 -4.1481 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8898 -2.6463 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5657 3.6362 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0950 4.3576 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 -1.5500 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4103 -0.0107 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 -4.5821 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1195 -4.9717 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 -0.4771 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4038 5.0940 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9213 5.8219 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4628 6.0439 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 0.2000 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2462 2.6987 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8243 2.3177 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6827 2.0524 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 56 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 14 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 2 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 2 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
22 24 2 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z,4S)-3-[(Z)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
4.2 InChl
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,17,20,22H,2-9,12-16H2,1H3/b11-10-,19-17-/t20-/m1/s1
4.3 InChlKey
RWMHGSZPUZTJHR-ZHTJEONUSA-N
4.4 Canonical SMILES
CCCCCCCC/C=C\CCCCC/C=C\1/[C@@H](C(=C)OC1=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
