3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.0829 -3.0446 0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0958 1.6135 0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6640 2.3212 -0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2731 0.3401 0.3429 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -1.0385 0.6388 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0147 -0.0099 -0.3217 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2880 -1.9211 0.0271 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6275 -1.7796 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 -0.5641 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 -2.4367 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 -0.6523 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 -1.3196 -2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 -1.1594 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9859 1.4958 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 -0.5410 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 0.1949 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8962 2.7820 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2241 -0.0313 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 1.1365 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 0.6858 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6281 1.8538 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 1.6284 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4811 0.4461 1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9718 -0.4961 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 0.8850 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 -2.3100 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 -2.5054 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5760 0.2565 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1662 -1.2358 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 -3.1892 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1926 -2.9667 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6718 -0.9816 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 -0.1815 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 -1.7489 -3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2869 -0.6238 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 -2.7124 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3112 3.6834 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7400 2.7453 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2834 2.7955 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0686 -0.7646 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6680 1.3231 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7852 2.5880 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5471 2.1952 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4761 0.6570 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 1.0871 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4841 -0.5992 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 36 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 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 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 3 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
4.2 InChl
InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
4.3 InChlKey
ZFPZEYHRWGMJCV-ZHALLVOQSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C#CC2(CCCC3C2CCN3C(=O)OC)O
4.5 lsomeric SMILES
CC1=CC(=CC=C1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)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
