3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 1 0 0 0 0 0999 V2000
7.6033 1.0179 1.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8373 -1.5023 -1.2674 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 0.5891 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1114 -0.0608 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 0.1512 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4137 0.4529 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 0.7636 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 -0.1651 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 0.3350 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9697 0.3328 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2481 0.9734 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 -0.3039 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5737 0.5569 0.0750 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5234 0.1946 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8223 -0.9668 0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7432 -0.4181 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0759 0.0893 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1144 -1.3700 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2951 -0.5764 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5886 -0.0933 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0573 1.6788 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 0.3761 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0488 -1.1480 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 0.1259 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 0.4245 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5485 -0.9423 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 0.2165 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4584 1.5447 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 0.4816 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 1.8571 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5887 -1.2568 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5971 0.0568 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 0.5941 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0855 -0.7565 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 0.1242 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 1.4226 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1472 2.0637 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2548 0.7274 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 -0.0943 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1351 -1.3937 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3995 1.0537 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 -0.0315 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5680 1.2866 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0193 -1.4603 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7010 -1.5095 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6988 -0.1992 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0958 -0.0888 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1367 1.1753 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9896 -0.9161 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1012 -1.0547 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2491 -2.4577 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3151 -0.3598 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2250 -1.6647 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4783 1.9821 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0165 -2.5056 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9190 -1.3937 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6112 -0.3285 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4483 -0.5786 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7029 0.9891 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 54 1 0 0 0 0
2 15 1 0 0 0 0
2 55 1 0 0 0 0
2 56 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 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 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 16 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 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-aminooctadecan-3-ol
4.2 InChl
InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/t17-,18+/m0/s1
4.3 InChlKey
YRYJJIXWWQLGGV-ZWKOTPCHSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](C)N)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
