3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
2.1037 0.0393 0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1112 -0.9035 -1.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3702 -3.3641 0.2465 O 0 5 0 0 0 0 0 0 0 0 0 0
5.2930 -1.6099 -1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0759 2.1395 -0.1161 N 0 3 0 0 0 0 0 0 0 0 0 0
4.3270 0.9208 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 -0.2165 0.2765 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0513 3.2600 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 2.6541 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2532 1.8459 -1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8842 -1.5992 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 0.1348 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 -0.3112 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0149 -0.2316 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 0.0106 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3355 0.1272 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 -0.3597 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5716 -0.3068 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 -2.2464 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8875 0.0654 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0979 -0.4216 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0902 0.3728 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1865 1.1835 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3768 0.6432 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 -0.2615 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8387 4.1417 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0688 2.9027 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9070 3.4849 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9401 2.0516 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 3.6785 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 2.6550 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 2.8048 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 1.3020 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1845 1.2896 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0365 -2.2965 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 -1.5497 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 1.2183 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 -0.3436 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 -1.3910 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 0.1769 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9663 0.2747 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0038 -1.3097 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 1.0863 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -0.5329 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3716 1.2112 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3644 -0.3443 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5335 -1.3927 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5413 0.1548 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9289 1.1531 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9041 -0.3779 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1710 -1.4892 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9435 -0.0434 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0705 1.4433 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 19 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
M CHG 2 3 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
3-dec-9-enoyloxy-4-(trimethylazaniumyl)butanoate
4.2 InChl
InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h5,15H,1,6-14H2,2-4H3
4.3 InChlKey
GOOOCIIXFLVRAG-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCC=C
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
