3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
1.4864 -2.9976 -1.1736 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 -0.8017 1.6935 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5726 -0.2346 -1.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 2.4450 -0.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8921 1.6586 1.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9107 -2.9746 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7045 3.0821 -0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 -1.7056 1.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8787 -0.9756 -0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5115 0.2504 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 -0.5667 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 0.8200 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 1.5314 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 -0.3114 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -0.1007 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 0.6695 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 1.1851 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 2.0106 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8978 2.1911 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2331 -1.5854 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -1.9283 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0423 -0.6042 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3970 -1.7304 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2320 1.8610 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9548 -0.9477 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8618 2.3421 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0149 -2.5825 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6875 3.0191 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3741 -2.6828 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6396 -2.1852 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9854 -1.9924 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 1.6380 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9194 2.2933 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 2.6248 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 1.7309 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 3.2903 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7288 2.5555 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7174 -2.8796 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9396 -2.0054 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8354 -3.1153 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0951 -3.3125 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 23 1 0 0 0 0
6 38 1 0 0 0 0
7 19 2 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
9 25 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
18 28 1 0 0 0 0
20 23 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 23 2 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
4.2 InChl
InChI=1S/C18H14Cl2O7/c1-6-11-16(13(20)14(21)12(6)19)27-15-7(2)10(17(22)25-4)8(24-3)5-9(15)26-18(11)23/h5,21H,1-4H3
4.3 InChlKey
RPHAAJGBADUATP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C=C3OC2=O)OC)C(=O)OC)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
