3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
7.2133 0.0133 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2396 0.8649 -0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5376 0.3976 -1.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 4.2274 -1.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 1.1071 1.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 -0.2959 0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2417 1.0749 0.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1205 0.8229 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 -1.5222 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 -0.4147 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7891 -1.2566 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3828 1.9666 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0649 1.9591 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7147 1.3735 2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 2.6046 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 1.2811 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 3.1205 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2809 -2.8485 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5954 -2.3039 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 0.5145 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2536 3.2212 -1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3807 1.1162 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0798 -3.8958 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2366 -3.6236 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4198 2.4559 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6105 -1.4504 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5275 0.0987 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 0.4625 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8757 -1.7408 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3786 -0.8753 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 -2.2087 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6659 1.4282 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0509 -2.8595 -1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4398 -0.4937 2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6843 -3.3273 -1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7271 1.8099 2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9552 -3.6527 -2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6141 0.8489 2.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8182 1.9440 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -0.6432 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 2.8720 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5476 1.5605 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1609 0.5185 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 2.2478 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3881 -3.0804 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5016 -2.0991 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 -0.5155 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2809 4.2507 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8025 -4.9240 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8601 -4.4395 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 2.9031 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7439 -1.1078 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2352 -1.9405 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 -2.0113 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 2.2054 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0364 -3.1014 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1183 -1.2440 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 -3.9508 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8675 2.8562 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0910 -4.5222 -2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4385 1.1457 3.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 17 2 0 0 0 0
5 28 2 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 39 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 2 0 0 0 0
10 40 1 0 0 0 0
11 19 2 0 0 0 0
12 13 2 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 25 2 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 29 2 0 0 0 0
26 31 1 0 0 0 0
27 30 2 0 0 0 0
27 32 1 0 0 0 0
29 33 1 0 0 0 0
29 52 1 0 0 0 0
30 34 1 0 0 0 0
30 53 1 0 0 0 0
31 35 2 0 0 0 0
31 54 1 0 0 0 0
32 36 2 0 0 0 0
32 55 1 0 0 0 0
33 37 2 0 0 0 0
33 56 1 0 0 0 0
34 38 2 0 0 0 0
34 57 1 0 0 0 0
35 37 1 0 0 0 0
35 58 1 0 0 0 0
36 38 1 0 0 0 0
36 59 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2Z)-2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
4.2 InChl
InChI=1S/C32H23NO5/c1-21-23(18-22-10-8-9-15-28(22)36-21)19-30-31(34)27-17-16-26(20-29(27)38-30)37-32(35)33(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-21H,1H3/b30-19-/t21-/m1/s1
4.3 InChlKey
QXYULVYWWWASHY-QYJXRTEHSA-N
4.4 Canonical SMILES
C[C@@H]1C(=CC2=CC=CC=C2O1)/C=C\3/C(=O)C4=C(O3)C=C(C=C4)OC(=O)N(C5=CC=CC=C5)C6=CC=CC=C6
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
