3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
4.8244 -1.2768 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 -0.2408 -2.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 1.9599 1.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 -1.2413 -1.4590 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 -1.1831 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3474 2.3197 0.3299 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4535 -2.3524 -0.4163 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6554 -3.5380 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 -2.0189 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -2.4294 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 -3.4010 1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3014 -3.3275 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 -1.8681 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 -1.1275 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 -1.9208 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -0.2138 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 -0.4328 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 0.8860 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -1.2304 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -0.4980 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 1.6305 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 2.0846 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2459 2.9255 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 3.2778 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 3.6724 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 1.2006 1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 2.8840 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 1.1772 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 2.0052 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7938 -0.5544 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8393 2.8318 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 -2.6340 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3649 -4.4690 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 -3.6346 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0062 -4.2501 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 -2.4983 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 -4.3321 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -2.9844 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 -0.8048 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 -1.0645 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 -2.4892 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6678 0.1377 -2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 0.4328 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 1.5831 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 0.9760 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1284 2.4395 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 0.0545 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3624 3.6055 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 4.4193 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1102 0.5466 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 3.5490 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 0.4996 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7605 -0.6983 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5926 0.5213 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 -0.9548 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8902 2.6668 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6223 3.8840 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 2.5937 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 30 1 0 0 0 0
2 16 2 0 0 0 0
3 29 1 0 0 0 0
3 31 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 40 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
20 47 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(5-methoxyindol-1-yl)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)propanamide
4.2 InChl
InChI=1S/C25H27N3O3/c1-30-17-7-9-23-16(14-17)10-12-28(23)13-11-24(29)26-22-5-3-4-19-20-15-18(31-2)6-8-21(20)27-25(19)22/h6-10,12,14-15,22,27H,3-5,11,13H2,1-2H3,(H,26,29)
4.3 InChlKey
BFRLXWXWQDKSCX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N(C=C2)CCC(=O)NC3CCCC4=C3NC5=C4C=C(C=C5)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
