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
-3.6874 0.4687 0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8118 -0.5509 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 -1.2047 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2966 -0.8413 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0912 -0.3244 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4793 -0.5437 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 0.9623 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3234 0.5693 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 0.8277 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 1.8604 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 -0.5357 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4173 2.0705 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -2.0182 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0185 -1.8878 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1703 -0.9029 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 -0.9066 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9534 1.7442 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4773 -1.0335 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7011 3.0539 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 -0.1067 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2673 1.2624 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0097 -1.9629 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 -2.2111 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 3.0774 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7740 -3.0183 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 -2.7536 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 -0.0671 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5576 -0.8128 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7383 -1.8377 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5824 -0.8194 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8940 -0.0707 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7535 -1.8416 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7699 2.8149 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 -2.1081 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3340 3.0531 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 3.9935 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 3.0511 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0919 1.9709 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0907 -2.1373 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6120 -2.4268 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6138 -2.4253 0.9098 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 19 1 0 0 0 0
11 18 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 21 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 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
9-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole
4.2 InChl
InChI=1S/C19H19NO2/c1-11-9-15-13-6-5-12(21-4)10-16(13)20-17(15)14-7-8-19(2,3)22-18(11)14/h5-10,20H,1-4H3
4.3 InChlKey
GDQWCFKJPYSDDG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=CC(=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
7. 相关靶点
8. 相关疾病
