3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-4.0392 -0.9204 -2.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9696 0.7136 -0.4414 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7701 -0.3773 -0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2460 -0.1456 0.1242 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0422 0.9832 1.1521 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5304 0.9463 -0.4233 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7283 2.2683 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 2.0221 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 -1.1611 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 1.3153 1.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4443 -1.4304 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 -2.5246 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1460 1.4582 -1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1877 -2.5050 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 1.8561 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 2.3032 2.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 -3.7630 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 1.7362 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 -0.1911 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0447 0.3198 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1306 -0.6096 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6984 -0.2811 -2.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 -2.0133 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8584 -1.0412 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 0.1066 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 0.6387 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3506 2.7577 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6302 2.9992 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6543 1.7308 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 2.9675 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 -1.3375 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2382 -0.5878 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0761 0.4027 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 -1.4784 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 -3.2308 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 -2.9041 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3002 0.7079 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0943 1.7513 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 2.3364 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 1.2453 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 2.9242 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5625 1.3851 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4301 3.3177 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2610 1.9780 3.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 2.3724 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4283 -3.9868 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -3.6853 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1601 -4.6064 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 2.1813 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 2.3373 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6573 -0.2013 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3670 0.0262 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 -0.3101 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2222 0.6947 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 -1.0243 -2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8524 -2.7357 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 -2.1927 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9459 -2.2017 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 6 1 0 0 0 0
2 19 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,4R,4aS,8aR)-1,6-dimethyl-4-(6-methylhept-5-en-2-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
4.2 InChl
InChI=1S/C21H35NO/c1-15(2)7-6-8-17(4)18-11-12-21(5,22-14-23)20-10-9-16(3)13-19(18)20/h7,13-14,17-20H,6,8-12H2,1-5H3,(H,22,23)/t17?,18-,19-,20-,21+/m1/s1
4.3 InChlKey
IUWVCWXOMHLTMW-BWQFGXHCSA-N
4.4 Canonical SMILES
CC1=C[C@@H]2[C@H](CC[C@]([C@@H]2CC1)(C)NC=O)C(C)CCC=C(C)C
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
