3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-3.3974 0.9127 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 3.6335 -0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6995 2.4105 0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 -1.2052 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 -0.0934 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2938 -1.2153 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 -0.4857 -0.6292 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0779 -0.0761 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0427 1.0939 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 1.2076 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -1.1594 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 2.3414 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 2.3964 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8037 -1.0147 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 0.0859 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 1.3202 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 -2.4680 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 -2.3058 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3441 0.1865 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2754 -0.4118 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4974 -1.9742 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 -2.2118 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1090 -0.9671 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 -2.0258 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 -1.6046 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5175 -0.5424 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 3.2371 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -3.0600 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 -3.0767 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 -2.3055 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 -3.3024 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8396 1.1524 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 -0.4782 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5481 0.6398 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1595 -0.9288 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4316 -2.3526 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1443 -2.4038 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0826 -3.1150 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1828 -0.8958 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1907 4.3126 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 16 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 18 2 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
19 23 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-11-methyl-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]acridin-6-one
4.2 InChl
InChI=1S/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3
4.3 InChlKey
FHAGACMCMQYSNX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C1CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 扁茎沿阶草 |
Flatstem Lilyturf |
Ophiopogon planiscapus |
| 臭草 |
Common Rue |
Ruta graveolens |
| 假叶树 |
Butchersbroom |
Ruscus aculeatus |
7. 相关靶点
8. 相关疾病
