3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
-0.0365 -0.8946 -1.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 0.8946 1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1439 -2.3943 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1445 2.3941 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 1.2422 -2.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4636 -1.2423 2.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0396 0.1147 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 -0.1142 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 -0.8950 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2165 0.8945 2.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 0.2292 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2473 -0.2287 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9068 -2.2258 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 2.2253 1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7946 0.2388 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 -0.2388 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4557 0.1148 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4555 -0.1141 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7718 -3.6389 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 3.6387 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 -3.7593 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9974 3.7594 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -0.0818 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0424 -0.7388 -3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 0.0813 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0431 0.7382 3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2622 0.4063 -2.4482 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2616 -0.4059 2.4486 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8568 -2.2511 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -3.0403 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 2.2502 2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 3.0398 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3963 0.2037 -1.2232 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3961 -0.2030 1.2240 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1331 -4.4604 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -3.6926 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1340 4.4601 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7336 3.6921 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6246 -2.9384 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 -3.6943 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 -4.7088 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6247 2.9385 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0465 3.6947 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 4.7089 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
M ISO 4 27 2 28 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
bis(2-ethoxyethyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C16H22O6/c1-3-19-9-11-21-15(17)13-7-5-6-8-14(13)16(18)22-12-10-20-4-2/h5-8H,3-4,9-12H2,1-2H3/i5D,6D,7D,8D
4.3 InChlKey
RMKYMNRQXYPJHL-KDWZCNHSSA-N
4.4 Canonical SMILES
CCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCC
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCOCC)C(=O)OCCOCC)[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
