3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-3.5097 -0.8811 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 -0.5598 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 1.7652 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3894 0.2650 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1723 0.6753 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 0.5874 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -0.4614 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1565 -0.6825 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 -0.0201 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 -1.8289 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9879 1.3733 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 -1.7331 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7186 1.6203 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3933 1.7821 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2665 0.1354 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2622 0.1349 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 -0.6814 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 -3.1900 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1564 2.1437 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 0.0746 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3788 1.4666 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 -1.9857 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3648 2.7281 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 -2.6269 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3528 2.5036 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 2.7685 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6565 0.1813 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7769 -0.8347 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0248 0.9244 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0203 0.9237 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7725 -0.8353 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 0.1804 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 -1.7644 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 -3.3264 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 -3.9843 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 -3.3262 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 3.2280 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 2.0417 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1522 -2.3836 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1524 -2.3828 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6569 -2.3218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 23 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole
4.2 InChl
InChI=1S/C19H19NO2/c1-11-9-15-14-10-12(21-4)5-6-16(14)20-17(15)13-7-8-19(2,3)22-18(11)13/h5-10,20H,1-4H3
4.3 InChlKey
OSERHKINMDLESD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)OC
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 |
| 印度九里香 |
Indian Common Jasminorange |
Murraya koenigii |
7. 相关靶点
8. 相关疾病
