3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
6.8315 0.9514 0.5854 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 0.1203 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 -0.5888 0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4115 -3.1457 -0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6522 -0.0717 -1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 -1.9484 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 -0.6102 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8346 -2.1299 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 -0.7731 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0439 -0.1232 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -2.8561 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 -1.0235 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 -2.3762 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6758 -0.4553 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 0.3312 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0511 1.3513 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2592 0.8804 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0784 -0.1234 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0549 -0.2972 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3296 1.7604 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3876 2.0326 -1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3335 0.1118 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9707 1.1408 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6606 2.0575 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 3.1229 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7595 2.6621 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1982 0.9177 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5347 -3.8950 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 -3.0588 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3802 -1.2484 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5891 -1.1107 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8415 2.5591 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 2.3829 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 1.3680 -2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 2.9222 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8347 -0.3729 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9667 1.4582 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6630 2.2097 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3025 4.1739 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6088 3.2483 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 26 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 8 2 0 0 0 0
5 18 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 14 2 3 0 0 0
10 12 2 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 24 2 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 26 2 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylbenzoate
4.2 InChl
InChI=1S/C21H14O4S/c1-13-5-2-3-7-16(13)21(23)24-14-8-9-17-18(11-14)25-19(20(17)22)12-15-6-4-10-26-15/h2-12H,1H3
4.3 InChlKey
XQIUNJPVBZZSAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC=CS4)O3
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
