3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
4.7168 -1.1336 -1.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7468 -1.5294 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1729 -0.1042 -1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 -1.6417 -1.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6430 -0.1840 -1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8651 -2.5302 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3510 0.3927 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 -2.4611 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7862 -3.4144 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9364 1.7568 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 -3.3095 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3064 2.8998 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 2.9594 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8217 3.0100 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 3.1390 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6605 3.1531 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 -4.2319 2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 3.2690 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 2.1595 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 0.7583 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 -0.3083 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1009 -2.6491 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1679 -1.9580 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 0.5057 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 -2.3306 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 -3.5596 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2678 0.4141 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 -0.2470 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -2.7090 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 -1.4378 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 -4.4446 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2397 -3.1792 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9287 1.8079 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 -2.2773 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 -3.5669 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 3.8443 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 3.8591 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 2.1205 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8568 2.1080 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 3.8609 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 2.2969 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 4.0576 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 2.2561 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 4.0058 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 3.2951 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1785 4.2330 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0367 -5.2768 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 -4.1423 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8655 -3.9781 3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9047 2.2124 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5397 2.3513 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3864 0.5363 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0693 0.6912 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0117 -3.5544 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -2.7270 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1358 -2.5570 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 33 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
4.2 InChl
InChI=1S/C19H34O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h9,12,17-18H,3-8,10-11,13-16H2,1-2H3/b12-9-/t17-,18+/m0/s1
4.3 InChlKey
JTSVQVYMBXVLFI-IPASSIEDSA-N
4.4 Canonical SMILES
CCCCCC1C(O1)CC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)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
