3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
3.1394 3.3284 0.0816 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 -0.0430 2.4256 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5074 2.0599 -0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 -1.6757 0.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0636 -1.1922 -0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4125 -1.5649 1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 0.4352 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3769 -1.3486 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9286 -2.2188 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7091 0.0365 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4036 -2.4137 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2739 -0.0648 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 -1.1492 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2523 0.9766 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 -0.8631 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8062 1.1186 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 0.4011 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 2.5066 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 1.0672 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 3.1727 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 2.4531 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8232 0.2680 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5316 -0.2699 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 -1.0757 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2331 -1.9572 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4166 -1.9872 -2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2172 0.6814 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8243 0.4999 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 -3.1788 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1088 -2.7792 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1270 -1.8644 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4663 -1.2300 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2544 -1.7442 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4216 -3.1965 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3737 -0.6755 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 3.0956 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 4.2524 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 0.1221 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1078 -1.4947 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1129 -2.9783 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3036 -2.5649 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5413 -2.4303 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5196 -0.9714 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 24 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate
4.2 InChl
InChI=1S/C19H17Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10H,2-6H2,1H3/b16-10-
4.3 InChlKey
NNKKTZOEKDFTBU-YBEGLDIGSA-N
4.4 Canonical SMILES
CCOC(=O)C(=CC1=C(C=CC(=C1)N2C(=O)C3=C(C2=O)CCCC3)Cl)Cl
4.5 lsomeric SMILES
CCOC(=O)/C(=C/C1=C(C=CC(=C1)N2C(=O)C3=C(C2=O)CCCC3)Cl)/Cl
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
