3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-2.8908 -2.1819 1.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -2.2076 -1.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8045 1.9494 0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3090 3.6393 -0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 -1.4897 0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0126 0.1354 0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 -0.6357 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 0.6541 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 0.5529 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 -0.8936 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 -0.7960 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7025 -2.2592 0.4887 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1879 1.7187 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1937 1.4878 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 1.3877 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -1.2589 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 -2.9631 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5194 1.0399 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 -0.3137 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5378 2.4344 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2360 -2.4914 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 -2.8790 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 2.7394 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 2.5467 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -2.3130 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1689 -3.0641 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4723 -3.9550 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3260 1.7574 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8516 -0.6410 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 -3.0901 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2278 -2.6841 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4749 2.6638 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 30 1 0 0 0 0
2 17 1 0 0 0 0
2 31 1 0 0 0 0
3 20 1 0 0 0 0
3 32 1 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
4.2 InChl
InChI=1S/C14H12N2O4/c17-6-11(18)13-12-8(5-10(16-13)14(19)20)7-3-1-2-4-9(7)15-12/h1-5,11,15,17-18H,6H2,(H,19,20)/t11-/m0/s1
4.3 InChlKey
PKSXEHHRROSXPR-NSHDSACASA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C(CO)O)C(=O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)[C@H](CO)O)C(=O)O
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 |
| 水飞蓟 |
Silybum Marianum |
- |
| 银柴胡 |
Starwort Root |
Radix Stellariae |
7. 相关靶点
8. 相关疾病
