3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 74 0 1 0 0 0 0 0999 V2000
4.1976 0.7424 0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 0.5471 -2.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1943 -0.5407 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 -1.6232 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7115 0.7276 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 -1.0197 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 -0.2283 -0.2917 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4240 1.9668 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2058 -2.4286 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 -1.1527 2.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2693 -1.9521 2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1360 0.3148 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4786 2.9285 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 -2.6988 -2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0853 4.1641 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 -2.4518 -1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 3.9041 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8522 -3.4800 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6781 2.8666 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 -3.0176 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8912 3.2263 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 -2.1785 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9760 2.1399 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3103 -1.4181 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 0.8650 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6472 -0.2031 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 -2.5418 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 1.0595 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7707 0.4892 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 -0.3061 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 -1.0017 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1148 -1.1115 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 2.4984 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 1.6763 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 -2.5706 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -3.1884 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 -1.0376 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 -0.2596 3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 -1.9376 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4880 -2.8092 3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 -2.2542 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9666 -1.1483 3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 -0.3959 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6256 1.2739 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 3.2652 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4310 2.3950 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 -3.7309 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 -2.0529 -3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 4.7887 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6056 4.7661 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 -2.4972 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 -1.4342 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 0.9773 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 3.5825 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9274 4.8571 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9899 -4.4237 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 -3.6891 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2790 1.8910 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0073 2.7605 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8113 -3.8997 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7563 -2.4699 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1255 0.8875 -3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5914 3.4091 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3244 4.1620 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7779 -2.8582 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1987 -1.4887 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2427 1.9037 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8779 2.5416 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1928 -1.0739 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1640 -2.1067 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2881 1.1140 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 0.4568 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5803 0.2362 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8431 -0.5208 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 53 1 0 0 0 0
2 12 1 0 0 0 0
2 62 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 21 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 22 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 23 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
22 24 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
23 25 1 0 0 0 0
23 67 1 0 0 0 0
23 68 1 0 0 0 0
24 26 1 0 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
25 26 1 0 0 0 0
25 71 1 0 0 0 0
25 72 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-(1-propan-2-ylcyclononadecyl)ethane-1,2-diol
4.2 InChl
InChI=1S/C24H48O2/c1-22(2)24(23(26)21-25)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-24/h22-23,25-26H,3-21H2,1-2H3/t23-/m1/s1
4.3 InChlKey
ZAEPPNJAXSAXOU-HSZRJFAPSA-N
4.4 Canonical SMILES
CC(C)C1(CCCCCCCCCCCCCCCCCC1)[C@@H](CO)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
