3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
-0.4408 -0.8982 2.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1152 -1.9243 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4406 1.9695 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8993 1.0483 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5163 -0.1620 0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5994 0.1269 0.7075 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 -0.4340 -1.5266 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6652 -0.3601 0.0308 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1266 -0.7163 0.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4667 -1.1641 0.7330 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8838 0.0309 -1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 -0.7670 0.2339 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5530 0.5334 -2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 0.2138 -0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9940 -0.7800 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9878 0.2534 -1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7681 -1.8636 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9663 -1.6588 0.8400 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3371 -0.6352 2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 -3.1171 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3403 -1.1932 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 0.7583 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8332 0.7917 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7259 1.5322 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1676 1.9073 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8650 0.0915 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0485 2.8538 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3680 3.1149 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1528 0.4479 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 0.6917 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 -1.7544 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2537 -2.2259 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 -0.0245 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0199 1.0877 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 0.2684 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 1.5672 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 0.4858 -3.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 1.2343 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9470 -0.3443 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 -1.7891 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 -0.6886 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 1.0292 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 -2.2291 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6201 -1.8880 -3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0867 -2.5988 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9604 -1.5714 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9861 0.3218 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3919 -0.7413 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 -1.4502 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7288 -1.1509 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 0.0563 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 -3.7355 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7930 -3.5159 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 -3.3176 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9123 0.6534 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6333 0.0445 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7304 1.7363 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1730 0.9810 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9362 1.6549 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2379 2.1406 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7570 -0.4311 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0951 -0.6350 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3968 3.6670 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 2.7709 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4378 3.2155 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9346 4.0422 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9075 1.2370 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4422 -0.2617 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1028 -0.0565 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 51 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
5 50 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclopentylpropanamide
4.2 InChl
InChI=1S/C23H40N2O4/c1-14(22(28)24-16-7-5-6-8-16)17-9-11-23(3)12-10-18(25-19(26)13-29-4)15(2)20(23)21(17)27/h14-18,20-21,27H,5-13H2,1-4H3,(H,24,28)(H,25,26)/t14-,15+,17-,18-,20+,21-,23-/m0/s1
4.3 InChlKey
TWHLXRJLKWGXNJ-NARJSYQGSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](CC[C@]2([C@H]1[C@H]([C@@H](CC2)[C@H](C)C(=O)NC3CCCC3)O)C)NC(=O)COC
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
