3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
4.2111 -1.9300 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1949 0.6182 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 2.0061 0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8083 -0.0817 -0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5838 2.1378 0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 -0.0610 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 1.2193 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 0.0770 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 1.5169 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9718 -1.1315 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 1.4799 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3488 -0.8898 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 0.4033 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 -0.8653 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7193 -0.6587 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3997 -0.8080 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3798 -0.3202 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7806 -0.6131 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 -0.1252 -1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4611 -0.2716 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 -2.6563 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8390 0.9537 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 3.1231 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 -2.1295 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 2.4790 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9618 -1.8943 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 -1.0739 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8451 -0.2035 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3147 -0.7301 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2851 0.1407 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1295 -1.9996 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 -3.4444 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 -3.1210 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4399 1.8918 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7152 0.1508 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9064 1.0843 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1278 -0.2233 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 9 2 0 0 0 0
4 20 1 0 0 0 0
4 37 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-3-[(4-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
4.2 InChl
InChI=1S/C17H15NO4/c1-21-15-8-12-13(7-10-3-5-11(19)6-4-10)17(20)18-14(12)9-16(15)22-2/h3-9,19H,1-2H3,(H,18,20)/b13-7-
4.3 InChlKey
JGSMCYNBVCGIHC-QPEQYQDCSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=CC3=CC=C(C=C3)O)C(=O)N2)OC
4.5 lsomeric SMILES
COC1=C(C=C2C(=C1)/C(=C/C3=CC=C(C=C3)O)/C(=O)N2)OC
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
