3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 60 0 1 0 0 0 0 0999 V2000
6.6991 1.7184 0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5929 -0.6202 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1025 -1.6356 0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1471 0.0674 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9928 1.0006 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5157 0.5545 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 0.5783 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 -0.4035 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4807 1.5123 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0207 0.0259 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 1.0281 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1552 -0.6639 0.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1836 -0.8786 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9984 1.9812 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 0.7200 -0.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5533 -0.3725 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 1.5180 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 1.1845 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4954 -1.1973 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1540 -2.7620 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2439 -2.0964 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6731 -1.2593 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9496 -0.9297 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 -0.0403 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 2.0041 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 1.0921 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 1.5534 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 0.6450 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6095 0.5285 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 -0.4371 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4163 -1.4069 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6367 -0.4836 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 1.5671 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6742 2.5248 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0123 0.0951 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2161 1.0402 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 0.0223 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8638 0.9480 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2461 -0.5429 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0165 -1.8864 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1768 -0.9682 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 2.9852 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 2.0654 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 0.6966 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7091 0.6511 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5927 -0.3420 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 1.4568 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3118 1.2568 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6199 -2.2743 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6278 -0.9675 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 -2.4186 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 -3.3547 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 -3.4398 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 -1.2760 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3428 -2.6618 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0860 -2.7747 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5616 -2.2863 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6793 -1.2793 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6436 -0.8830 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4244 2.5550 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4053 -0.9823 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 60 1 0 0 0 0
2 19 1 0 0 0 0
2 61 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 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
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 22 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,2S,3R)-2-(dimethylamino)heptadec-4-ene-1,3-diol
4.2 InChl
InChI=1S/C19H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)18(17-21)20(2)3/h15-16,18-19,21-22H,4-14,17H2,1-3H3/b16-15+/t18-,19+/m0/s1
4.3 InChlKey
GGSFJHOOJSIRKL-OVMWUVNSSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC=CC(C(CO)N(C)C)O
4.5 lsomeric SMILES
CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N(C)C)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
