3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.8792 -1.8503 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7987 2.1456 0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 0.9032 1.0269 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 -1.1758 1.1518 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9138 -0.6267 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 -0.3963 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 -1.4434 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 -0.0615 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0510 -0.0486 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0905 -0.7421 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1711 -2.2525 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 0.3258 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 -2.1352 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 0.4823 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 -0.1552 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 -1.7960 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3967 0.8680 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -3.2568 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5792 -0.4027 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6798 1.0226 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 1.6602 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7125 0.3804 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6816 1.3964 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5253 1.9953 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6985 2.4911 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3467 2.6722 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 -1.4347 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6730 -0.2545 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 0.4798 2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6667 -3.0772 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 -1.8540 2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 -2.6934 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3471 1.1383 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7857 0.0981 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9724 1.3043 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 -2.3352 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8614 1.5535 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 -4.0569 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 -2.8978 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -3.6944 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 -1.1915 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 0.5515 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4923 2.4506 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6195 0.1816 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6305 2.3308 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5933 3.5606 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7830 1.9701 -2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1186 3.7330 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2748 2.6026 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5569 2.2514 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5095 1.8348 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 23 1 0 0 0 0
2 51 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
9 12 2 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
4.2 InChl
InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-18-21-19(12-15(3)22(18)26-23)17-8-7-16(25)13-20(17)24-21/h6-9,11-13,24-25H,5,10H2,1-4H3/t23-/m1/s1
4.3 InChlKey
DWMBXHWBPZZCTN-HSZRJFAPSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=C2C=CC(=C4)O
4.5 lsomeric SMILES
CC1=CC2=C(C3=C1O[C@](C=C3)(C)CCC=C(C)C)NC4=C2C=CC(=C4)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
7. 相关靶点
8. 相关疾病
