3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-1.5116 -2.7250 0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3469 -1.7064 0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 0.7607 -1.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6830 0.1784 -0.2949 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6189 -1.6147 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5443 -1.0049 -0.3916 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8158 -1.7898 0.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5980 -0.7892 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0105 0.5974 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6294 -0.5172 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 0.5886 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 -0.8886 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5776 -1.8556 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 0.4331 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 1.1774 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 -0.4536 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0722 1.7408 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5823 1.4644 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 2.2521 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 0.6939 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2263 1.7914 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 -1.6183 -1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 2.9549 1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9357 0.3304 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -2.6133 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 -0.0252 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 -2.2444 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 -0.6856 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -1.3264 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 1.2498 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 1.0129 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6620 -2.9228 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4370 -1.6033 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6868 -1.7053 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6282 -0.4911 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 0.8353 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 1.5975 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 0.7023 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9904 0.9641 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3674 2.0889 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0983 2.9745 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 2.7972 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8725 -2.2594 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 2.6835 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4519 -2.4846 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1224 -1.4243 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 -1.8811 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 2.7472 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6981 3.2853 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 3.7991 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2175 1.0200 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8405 -0.6847 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7237 0.3358 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 43 1 0 0 0 0
2 12 2 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 15 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 25 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 9 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 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(1R,2R)-1-hydroxy-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one
4.2 InChl
InChI=1S/C20H29NO3/c1-12-11-17(24-4)14(3)18-15(12)7-8-16(19(18)22)13(2)20(23)21-9-5-6-10-21/h11,13,16,19,22H,5-10H2,1-4H3/t13-,16+,19+/m0/s1
4.3 InChlKey
UFHLCPNNPRTPQY-URKNILKWSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1CC[C@@H]([C@H]2O)[C@H](C)C(=O)N3CCCC3)C)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
