3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-2.3302 -3.3096 0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 -1.9653 -0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0536 0.0451 0.8216 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 0.1965 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 0.8921 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 -1.2622 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7123 0.7839 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6891 -1.3668 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2733 0.2718 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9716 -0.6667 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8988 1.0193 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 -1.1853 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0669 0.3792 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 -1.0115 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 2.4040 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1095 1.1571 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 3.1552 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 -2.0803 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9453 2.5434 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9611 0.7254 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 0.4457 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4279 1.9510 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6965 -1.7334 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 -1.8414 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6384 1.2353 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4130 1.3558 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 -0.9198 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -2.4216 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 1.2527 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4520 -0.4703 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7074 -0.7026 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4076 -1.2038 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -2.0755 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1929 2.8905 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0351 0.7012 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6616 4.2333 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 3.1485 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9770 -4.0227 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 38 1 0 0 0 0
2 18 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(cyclohexylmethyl)indole-3-carboxylic acid
4.2 InChl
InChI=1S/C16H19NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,18,19)
4.3 InChlKey
DKZXRWRMQWNXFR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)CN2C=C(C3=CC=CC=C32)C(=O)O
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
