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
-2.3243 0.1983 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2831 4.5296 -1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 -0.5767 -1.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2460 -0.9897 1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5066 1.2898 0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6539 2.0096 -0.3387 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4372 3.1583 0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3584 0.4579 -0.5783 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3992 2.3805 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5376 1.0109 -1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4226 4.1143 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6170 3.4044 1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 0.1174 -2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0224 0.3365 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 -0.5274 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 4.0112 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 -0.1710 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4798 2.6960 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5096 -0.7396 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -1.8607 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 -0.7047 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7730 -1.3616 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6521 -2.8060 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -1.9008 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9399 -0.7060 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2189 -1.2464 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5643 -3.1220 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 -1.7542 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7488 -4.2458 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 -2.8782 2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7020 -4.1239 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 2.5438 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 1.1763 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9609 2.9107 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 1.9285 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 1.5737 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 4.8513 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1341 4.6947 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 4.1475 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 2.9312 2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 -0.6381 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2678 0.7450 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 -0.0624 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 -0.5286 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 0.8236 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 4.8463 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 3.4337 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 0.5833 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3984 -0.9490 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 2.0713 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0501 2.1562 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 3.5605 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 -1.4672 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 0.0857 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 -2.4861 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 -2.3909 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 5.4498 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4722 -3.1682 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7387 -2.9569 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5916 -3.4420 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9716 0.3440 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3499 -2.3177 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0733 -0.7441 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 -3.2300 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1233 -0.7936 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 -5.2160 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4376 -2.7829 3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 -4.9988 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2006 -0.0263 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 57 1 0 0 0 0
3 21 2 0 0 0 0
4 26 1 0 0 0 0
4 69 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 2 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
28 30 2 0 0 0 0
28 65 1 0 0 0 0
29 31 2 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4S,4aR,8R,8aR)-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
4.2 InChl
InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23+,24-,26-,27+/m0/s1
4.3 InChlKey
WGSYIFPPMZUQAN-IZCLTQQPSA-N
4.4 Canonical SMILES
CC(=CCO)CCC1C(=C)CC(C2C1(CCCC2(C)CO)C)OC(=O)C3=CC=CC=C3
4.5 lsomeric SMILES
C/C(=C\CO)/CC[C@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)CO)C)OC(=O)C3=CC=CC=C3
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
