3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-3.3355 0.1934 -0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4056 -1.4234 2.4086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 -2.7742 -2.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 -2.7267 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2934 0.3208 1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0847 -0.6431 -0.4980 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5057 0.7342 -0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9048 -0.6417 -0.4216 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1144 -1.8110 -0.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5960 -1.5509 -0.6317 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2987 -0.8917 0.2896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2974 0.7008 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 -2.1555 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0902 -0.1536 -0.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1440 -1.1683 1.7960 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1086 0.9800 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -2.3609 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2029 -0.4968 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6982 -1.6866 -2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 -2.6340 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1367 -2.0041 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6018 -1.8673 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3858 0.4110 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4579 -0.2285 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8040 1.0355 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5824 1.2619 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8203 1.3417 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0687 1.0268 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7629 2.0503 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5177 1.8582 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1015 1.6392 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3498 1.3243 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8787 3.4350 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6333 3.2428 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3662 1.6306 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8139 4.0313 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 -2.7181 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8517 0.0541 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9533 1.5340 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 0.7217 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6862 -3.0836 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 -1.3727 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 -0.1937 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7363 -0.2857 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 1.9026 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0923 1.2042 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1205 -2.5129 3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 -3.2915 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 -1.4644 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1283 0.0703 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4423 0.0638 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3749 -0.7924 -2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7267 -1.8791 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7320 -2.5332 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1929 -3.6437 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5608 -2.5555 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0918 -1.9745 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 -3.0079 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 -1.5689 3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 -2.8544 -3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4907 -0.0530 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3848 0.7591 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0202 -0.5868 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8883 -0.7301 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6273 1.3520 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3333 0.7994 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8131 1.5979 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3749 1.2545 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8930 1.8776 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5573 1.3179 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0187 4.0490 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5822 3.7072 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3637 1.8623 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9037 5.1094 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 59 1 0 0 0 0
3 19 1 0 0 0 0
3 60 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 61 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
7 62 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
24 26 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 65 1 0 0 0 0
28 32 2 0 0 0 0
28 66 1 0 0 0 0
29 33 1 0 0 0 0
29 67 1 0 0 0 0
30 34 2 0 0 0 0
30 68 1 0 0 0 0
31 35 2 0 0 0 0
31 69 1 0 0 0 0
32 35 1 0 0 0 0
32 70 1 0 0 0 0
33 36 2 0 0 0 0
33 71 1 0 0 0 0
34 36 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4aR,5S,6R,8aR)-5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-phenylcarbamate
4.2 InChl
InChI=1S/C29H38N2O5/c1-28-16-15-25(36-27(35)31-21-11-7-4-8-12-21)29(2,19-32)24(28)14-13-23(33)22(28)17-26(34)30-18-20-9-5-3-6-10-20/h3-12,22-25,32-33H,13-19H2,1-2H3,(H,30,34)(H,31,35)/t22-,23-,24-,25-,28+,29+/m1/s1
4.3 InChlKey
MTZSPNYAHBMZJD-UICSCKNMSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]([C@@]([C@@H]1CC[C@H]([C@H]2CC(=O)NCC3=CC=CC=C3)O)(C)CO)OC(=O)NC4=CC=CC=C4
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
