3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.3010 -0.6060 -0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3870 4.8146 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 4.4191 -1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4987 -0.0610 -1.3066 O 0 5 0 0 0 0 0 0 0 0 0 0
6.3165 0.6582 0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 0.3063 0.1857 N 0 0 2 0 0 0 0 0 0 0 0 0
5.8062 0.2112 -0.2962 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.1503 -1.9539 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 -0.5002 0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4219 -1.9092 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7132 -0.5831 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 -3.0999 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5607 -2.1602 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0848 0.1575 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 1.6527 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 -2.9565 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 -0.2963 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 -0.3907 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3873 0.4400 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5511 2.5973 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 0.1095 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4099 -2.6655 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 -1.3433 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 -0.6844 -1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6111 0.3083 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5175 4.0162 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4020 0.0073 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8137 -0.4878 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -3.0310 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 -4.0773 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 -3.1028 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 -3.1134 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6847 -2.1804 3.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2366 -1.3726 2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5450 0.4182 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 2.0180 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 1.6790 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0358 -3.9803 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1249 0.7169 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8185 0.9082 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 2.6226 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5901 2.2544 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 -3.4677 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6150 -1.1297 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 -1.0696 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0524 0.7019 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 -0.7301 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3739 5.7355 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 26 1 0 0 0 0
2 48 1 0 0 0 0
3 26 2 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 26 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
27 28 1 0 0 0 0
28 47 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoic acid
4.2 InChl
InChI=1S/C21H20N2O5/c1-20(2)16-5-3-4-6-17(16)22(12-10-19(24)25)21(20)11-9-14-13-15(23(26)27)7-8-18(14)28-21/h3-9,11,13H,10,12H2,1-2H3,(H,24,25)
4.3 InChlKey
MHCGTEBQHSVRDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C=CC(=C4)[N+](=O)[O-])CCC(=O)O)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
