3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 0 0 0 0 0 0999 V2000
-0.0852 -3.1645 0.6191 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 -2.5181 -0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 -1.0535 -0.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2297 1.6208 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 3.2173 0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 -4.4588 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7381 -3.0512 1.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3394 2.6260 -0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -2.1042 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 -3.1469 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2275 -2.1457 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 -0.0704 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4951 1.0644 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 2.7066 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0342 2.9349 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3930 -2.3493 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 -1.0100 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5137 -0.4062 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4992 -1.5002 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 -0.1610 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 3.4622 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2389 3.7559 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 0.5017 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 2.8540 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 1.6795 -2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4219 0.7170 -3.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1300 -4.0073 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7699 -3.4940 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 -2.6232 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7536 -1.7713 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8048 0.3114 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2578 -0.5120 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9644 0.6761 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1372 1.8351 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6520 3.5943 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1305 2.4986 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 2.0307 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 3.7725 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4006 -3.1905 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 -0.7928 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3436 -1.7009 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 0.6887 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5299 2.5721 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 4.3156 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 3.9701 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 4.6212 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4214 0.1471 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 0.5495 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 1.5242 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 3.7216 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2512 3.0717 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 -0.1385 -3.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 3 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C18H26O7S/c1-3-8-21-9-10-22-11-12-23-13-14-24-15-16-25-26(19,20)18-6-4-17(2)5-7-18/h1,4-7H,8-16H2,2H3
4.3 InChlKey
VUJIUZITHCTEAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCOCC#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
