3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-0.1917 1.2538 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9794 -2.1959 0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3862 1.9259 -1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8470 -1.4939 -1.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4569 -2.1493 0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 1.7451 0.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3521 0.2481 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7803 -0.6024 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 2.4919 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9646 1.9273 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 -2.0791 -0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5398 2.4734 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3333 -2.9159 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 1.3346 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 0.5953 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 -0.7723 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5977 1.2955 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4294 -1.4396 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6777 0.6281 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5936 -0.7394 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1468 -1.5312 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 2.2028 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4375 -0.1772 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 0.1605 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7322 -0.2201 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 -0.5253 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 3.5397 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7194 2.0846 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 2.9962 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 1.5462 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 -2.4700 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2247 2.8451 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3518 3.1134 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9453 1.4651 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2887 -2.5836 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 -3.9658 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -2.8595 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 -3.1369 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 2.3616 -0.0405 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3777 -2.5053 0.8875 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5841 1.1733 0.9812 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4348 -1.2589 1.4455 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0353 -2.0054 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 14 2 0 0 0 0
4 21 1 0 0 0 0
4 43 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
M ISO 4 39 2 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,4,5-tetradeuterio-6-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
4.2 InChl
InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)/i4D,5D,6D,7D
4.3 InChlKey
RYPQSGURZSTFSX-UGWFXTGHSA-N
4.4 Canonical SMILES
CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC(CC)CCC(C)O)[2H])[2H]
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
