3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-3.1710 -3.0275 -0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1808 -1.3590 0.7222 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8561 -0.2658 0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 0.4060 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 1.3975 -0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 1.3672 -0.3172 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0684 0.7482 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3150 -0.5995 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 -0.9437 -0.4399 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4367 2.6355 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8022 -1.5801 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7922 3.3333 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 -0.7776 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 0.4904 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 -1.7716 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 3.7083 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9137 2.4273 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 -1.8913 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6818 0.6954 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -1.6990 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 -0.4248 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2256 -3.9307 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3536 1.0615 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 1.5901 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -0.8864 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2772 2.4199 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 3.3526 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -2.4686 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 -1.9090 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3068 0.3338 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 4.2509 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3920 2.3917 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2230 2.8345 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 4.2838 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 4.3318 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2833 1.7082 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 3.0595 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 1.9377 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1612 -2.8909 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 1.7086 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6103 -2.5593 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2591 -4.0748 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0193 -4.8930 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1839 -3.5539 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 1.7073 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0915 1.4811 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4464 1.0028 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 15 2 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 8 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
4.2 InChl
InChI=1S/C18H24N2O3/c1-10(2)7-15-17-13(9-16(19-15)18(21)23-4)12-6-5-11(22-3)8-14(12)20-17/h5-6,8,10,15-16,19-20H,7,9H2,1-4H3/t15-,16-/m0/s1
4.3 InChlKey
GFAFAJSUIGSPDS-HOTGVXAUSA-N
4.4 Canonical SMILES
CC(C)CC1C2=C(CC(N1)C(=O)OC)C3=C(N2)C=C(C=C3)OC
4.5 lsomeric SMILES
CC(C)C[C@H]1C2=C(C[C@H](N1)C(=O)OC)C3=C(N2)C=C(C=C3)OC
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
