3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
-3.0300 -0.2782 -0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 -0.1059 -0.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8549 -3.3091 -1.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 -1.2703 0.9839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 0.1540 0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 -1.9278 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 -0.7233 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9726 -1.2286 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3444 -2.3245 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6145 -0.0873 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 -0.6974 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8609 -2.5497 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2710 -1.1658 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3774 -1.9162 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9308 -0.0939 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8592 -0.4973 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 1.4378 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4204 1.0162 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4919 -0.4816 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0451 2.0290 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0475 -0.2205 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8303 0.2867 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2467 1.7081 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8854 -1.8687 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 2.3339 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1708 1.9171 2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6720 0.7925 2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5802 3.2309 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9002 -0.3433 2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4777 2.9525 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9551 -2.4988 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 3.5780 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9626 -1.7360 2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 3.8873 -1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 0.8500 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 -3.4862 -2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9425 -1.9547 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 -2.3724 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3245 1.1021 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6633 -1.0923 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7835 1.3678 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0562 0.9871 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 -2.4917 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 2.1434 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6573 2.6984 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7704 0.7051 3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6092 3.0488 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5699 4.1095 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9724 3.4778 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6739 0.2498 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4549 3.1862 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0080 -3.5832 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 4.3100 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7939 -2.2266 2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6249 4.8552 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 9 2 0 0 0 0
4 19 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 3 0 0 0
10 11 2 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 22 2 0 0 0 0
16 24 1 0 0 0 0
17 23 2 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
20 26 1 0 0 0 0
20 28 1 0 0 0 0
21 27 1 0 0 0 0
21 40 1 0 0 0 0
22 29 1 0 0 0 0
22 41 1 0 0 0 0
23 30 1 0 0 0 0
23 42 1 0 0 0 0
24 31 2 0 0 0 0
24 43 1 0 0 0 0
25 32 2 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 33 2 0 0 0 0
29 50 1 0 0 0 0
30 34 2 0 0 0 0
30 51 1 0 0 0 0
31 33 1 0 0 0 0
31 52 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
4.2 InChl
InChI=1S/C29H21NO4/c1-20-9-8-10-21(17-20)18-27-28(31)25-16-15-24(19-26(25)34-27)33-29(32)30(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-19H,1H3
4.3 InChlKey
HBHLUIVDDYORAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OC(=O)N(C4=CC=CC=C4)C5=CC=CC=C5
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
