3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.5490 -4.3366 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4081 0.0085 0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4025 1.7189 -0.1270 O 0 5 0 0 0 0 0 0 0 0 0 0
2.9395 3.3546 -0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1111 0.3379 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2103 2.1240 -0.0776 N 0 3 0 0 0 0 0 0 0 0 0 0
0.9651 -0.7414 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 1.5059 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -0.2350 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 1.1841 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 0.2548 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6886 -2.1132 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -1.1402 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 2.8346 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 -2.9920 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0830 -2.5151 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 0.2153 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0143 0.2133 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3042 0.1322 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4055 0.1303 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0506 0.0898 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1088 -0.0310 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 -2.4896 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 -0.8026 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4972 3.4046 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 3.4037 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9215 2.7959 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 -3.2072 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 0.2479 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5218 0.2444 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 0.1009 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 0.1010 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4029 -4.8009 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9619 0.8898 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1767 -0.0952 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8535 -0.9259 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 33 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 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
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
4.2 InChl
InChI=1S/C16H14N2O4/c1-10-16(18(20)21)14-8-5-12(19)9-15(14)17(10)11-3-6-13(22-2)7-4-11/h3-9,19H,1-2H3
4.3 InChlKey
VVZNWYXIOADGSW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(N1C3=CC=C(C=C3)OC)C=C(C=C2)O)[N+](=O)[O-]
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
