3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 63 0 1 0 0 0 0 0999 V2000
5.6617 1.5490 0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 4.3754 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 -3.4108 0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2474 0.5759 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6951 1.7053 1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 1.9650 -0.3404 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3412 1.1170 0.2309 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5977 1.9418 -0.0789 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1883 3.3849 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 1.7031 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 3.3665 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 -0.2575 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3424 2.2040 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3119 -1.3803 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6840 1.9602 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 -2.8024 -0.1277 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1413 -3.6925 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 -3.1883 -0.2891 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3870 -4.0924 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 2.4920 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7623 -3.4181 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 -3.0923 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 -4.3448 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 2.2204 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2838 -3.7055 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1520 1.5206 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4202 1.3036 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 1.8333 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2369 1.0443 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9134 1.8235 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 3.6645 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7051 4.0825 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 0.6247 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 2.1649 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4854 -0.3399 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3484 1.7050 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2367 3.2769 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2175 -1.2820 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 2.4482 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 0.8845 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 -2.7876 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4086 2.1472 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0954 -3.7875 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 -4.7112 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6001 -2.1822 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -4.3854 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3931 -5.0191 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 3.5754 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8156 2.0428 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9464 -3.0669 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7670 -2.5305 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -2.3179 -2.1500 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1399 -2.8254 -2.2378 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1387 -4.0452 -2.2656 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5987 -4.3005 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8826 -5.2519 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7680 -4.6615 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3026 2.6396 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4764 -3.4150 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0640 -4.4085 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3626 -2.8116 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 1.1007 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1095 0.4026 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 55 1 0 0 0 0
4 27 1 0 0 0 0
4 63 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 9 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 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
12 14 2 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 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
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 2 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
M ISO 3 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-(trideuteriomethyl)non-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
4.2 InChl
InChI=1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1/i2D3
4.3 InChlKey
OJZYRQPMEIEQFC-JVRYLNEOSA-N
4.4 Canonical SMILES
CCCCC(C)CC(C=CC1C(CC(=O)C1CCCCC=CC(=O)O)O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])[C@@H](CCCC)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCC/C=C/C(=O)O)O)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
