3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
6.2903 1.9085 -0.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 -2.4146 1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4740 2.1199 -0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6131 -0.2052 1.4746 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0758 -1.1321 0.2255 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 -1.9587 0.4753 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2879 -1.0900 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 -3.0523 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 -1.0302 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 -2.5164 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -1.8958 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 -0.0601 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 0.4419 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 0.4396 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 1.4235 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 -1.4354 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 1.4213 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6764 1.9047 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4241 -0.4981 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7424 -0.9503 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 0.8341 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7036 1.3729 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7673 -0.0706 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 1.7139 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4737 1.2615 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1033 3.4678 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0430 -2.4443 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 -3.8416 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 -3.5225 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1673 -1.7613 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -3.3265 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 -1.3229 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -2.6980 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0722 -0.0419 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9615 -0.3594 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7238 0.0269 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 1.7996 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2440 2.6676 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9907 -1.9855 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1225 1.2333 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6398 1.8720 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9818 1.5987 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9231 0.3021 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7922 -0.4288 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8588 2.7364 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0212 4.0087 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4460 3.5279 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6730 3.9614 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 16 2 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)benzamide
4.2 InChl
InChI=1S/C21H22N2O3/c1-25-14-8-6-13(7-9-14)21(24)23-19-5-3-4-16-17-12-15(26-2)10-11-18(17)22-20(16)19/h6-12,19,22H,3-5H2,1-2H3,(H,23,24)
4.3 InChlKey
ZMVRFYRDMZULJW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)NC2CCCC3=C2NC4=C3C=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
7. 相关靶点
8. 相关疾病
