3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
3.6602 2.3339 2.9620 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 -0.6666 -1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5843 -1.1794 -1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4272 0.8490 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 0.0185 1.5952 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 0.2976 1.2232 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1579 -0.9294 0.1442 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1191 -0.2265 -0.8648 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3846 0.3595 -0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0186 -1.6446 -0.5134 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1014 -0.6631 0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8959 -1.9385 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 -1.3141 1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 1.6739 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 -2.3081 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 0.8510 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 -0.8912 -0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2902 -2.2134 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 2.7230 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5121 -2.6417 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 -1.7510 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 2.1714 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 0.2857 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 3.1835 -2.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2057 0.1431 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 1.6144 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1669 0.6971 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 1.1661 1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 -0.1468 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 0.6339 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2458 -2.8138 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2336 -2.3254 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 -0.5679 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 -2.0818 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8492 2.1191 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 1.4816 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 -1.7964 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6560 -3.3497 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 0.5283 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7681 -0.9504 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4028 -3.0293 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1113 -2.3165 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3205 3.1907 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9708 3.5122 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 -3.2725 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 -3.3454 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -2.1690 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -2.3392 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 -2.4622 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4862 -1.3335 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0535 -0.0130 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1550 -0.7170 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4952 3.8195 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 2.7150 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8225 3.8200 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7708 -0.0883 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4124 -0.6461 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6395 1.0659 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3762 1.8538 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 1.5750 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 2.4624 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8095 1.1317 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 2 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 52 1 0 0 0 0
4 27 2 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
5 51 1 0 0 0 0
6 23 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 22 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,4R,4aS,8aR)-4a-hydroxy-4-[(2S,5R)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide
4.2 InChl
InChI=1S/C22H34N2O3S/c1-15-6-7-16-20(4,23-13-25)10-8-17(22(16,26)12-15)21(5)11-9-18(27-21)19(2,3)24-14-28/h12-13,16-18,26H,6-11H2,1-5H3,(H,23,25)/t16-,17+,18-,20-,21+,22+/m1/s1
4.3 InChlKey
IDWJAJISNRTBQV-BLQYKRGGSA-N
4.4 Canonical SMILES
CC1=C[C@@]2([C@H](CC1)[C@](CC[C@H]2[C@@]3(CC[C@@H](O3)C(C)(C)N=C=S)C)(C)NC=O)O
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
