3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
-4.1410 1.0827 -1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 -1.9932 0.1306 N 0 0 1 0 0 0 0 0 0 0 0 0
4.1359 -0.5985 0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3353 2.0050 0.8871 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 -1.3313 -0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3889 0.1862 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 -2.1324 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 -1.1597 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8275 0.1568 0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0572 -1.3698 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 0.8853 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0189 0.0311 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 0.8346 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 0.5058 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8504 -3.3182 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3811 -1.7413 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1657 2.2533 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 1.1084 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5877 1.8662 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 2.7289 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 -1.3728 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8976 -3.0997 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6164 -2.3258 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 -1.6797 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 -0.9958 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0721 -0.0365 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 1.8772 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8113 -3.7642 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0872 -4.0150 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 -3.2768 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8611 -2.7051 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 2.9685 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1456 -0.5749 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6013 2.2436 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 3.7964 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0178 2.7020 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0524 2.0115 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
4.2 InChl
InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1
4.3 InChlKey
GENAHGKEFJLNJB-QMTHXVAHSA-N
4.4 Canonical SMILES
CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N
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 |
| 滇白珠树 |
Yunnan Gaultheria |
Gaultheria yunnanensis |
| 青子牵牛 |
Violet Morningglory |
Ipomoea violacea |
| 三色牵牛 |
Trichroism Morningglory |
Ipomoea tricolor |
| 银叶树 |
Silverleaf Morningglory |
Ipomoea argyrophylla |
7. 相关靶点
8. 相关疾病
