3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 30 0 0 0 0 0 0 0999 V2000
-1.8326 2.6745 0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2644 -3.1168 -0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 1.5394 0.1937 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 -0.4957 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2437 0.8605 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 -0.6163 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0109 0.6696 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 1.3427 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 -1.4185 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 -1.7047 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3272 -0.9516 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 0.9242 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 0.4091 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7486 -1.4659 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -0.1701 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4292 -1.8997 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 3.4191 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 2.5422 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7937 -2.4783 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 -2.7212 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 1.9334 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6216 0.7614 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4362 -2.3021 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3220 -0.0059 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 -1.4808 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 3.0301 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0791 3.3888 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2045 4.4590 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 11 2 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 24 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
17 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methoxy-9H-carbazole-3-carbaldehyde
4.2 InChl
InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3
4.3 InChlKey
FWNZQNAJETXQPP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1NC3=CC=CC=C32)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 |
| 豆叶九里香 |
Euchretaleaf Common Jasminorange |
Murraya euchrestifolia [Syn. Clausena euchrestifol |
| 广西九里香 |
Kwangsi Jasminorange |
Murraya kwangsiensis |
| 九里香 |
Common Jasminorange Equivalent plant: Murraya pani |
Murraya paniculata [Syn. Chalcas paniculata] |
| 山黄皮 |
Hollowed Wampee |
Clausena excavata |
| 台湾九里香 |
Taiwan Common Jasminorange |
Murraya crenulata |
| 下过山小橘跟 |
Narrowfruit Glycosmis Root |
Glycosmis stenocarpa |
| 印度九里香 |
Indian Common Jasminorange |
Murraya koenigii |
| 远东九里香 |
Siamense Common Jasminorange |
Murraya siamensis |
7. 相关靶点
8. 相关疾病