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
-3.8189 1.3218 2.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 1.1151 0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 2.3702 -0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 1.5370 0.1782 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 -1.3534 -0.7483 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7459 -0.0652 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2650 -0.3011 -0.1959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0584 -2.3015 0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3147 -1.2450 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 -2.5428 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6210 1.0012 -1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -0.9168 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 1.0577 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1108 -2.0806 -2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1142 -0.8965 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 2.3431 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6435 -3.6639 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 2.2271 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 -0.2743 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1360 1.1642 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4430 0.1692 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5500 -0.4830 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8788 1.4994 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7902 0.3181 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3781 0.4215 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -1.8309 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3536 -1.4992 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 -0.7327 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6104 -3.1322 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0120 -3.1516 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1336 0.6749 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4178 1.1817 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 -0.2439 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 -1.7855 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1621 -1.3832 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 -2.7838 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 -2.6737 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 -0.2845 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -1.9084 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1703 -0.9676 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 2.9550 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 2.8855 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 -3.5546 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 -4.2434 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 -4.2617 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9216 3.1606 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9609 -0.9657 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 0.6075 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5532 -1.4898 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6154 1.3963 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2991 0.5264 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4764 -0.1287 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8249 2.3394 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 50 1 0 0 0 0
2 20 2 0 0 0 0
3 23 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
4 53 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 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 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H29NO3/c1-13-7-10-20(3)15(18(23)24)5-4-6-16(20)19(13,2)11-8-14-9-12-21-17(14)22/h5,9,13,16H,4,6-8,10-12H2,1-3H3,(H,21,22)(H,23,24)/t13-,16-,19+,20+/m1/s1
4.3 InChlKey
SMVIBINEORXRIL-MPRPZVOOSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=CCNC3=O)CCC=C2C(=O)O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CCNC3=O)CCC=C2C(=O)O)C
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
