3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 95 0 1 0 0 0 0 0999 V2000
6.0614 2.3739 -0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0874 2.3464 0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8974 4.2468 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9434 4.2323 -0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 -0.8561 -0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1402 -0.8516 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3105 -0.7479 0.7322 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3021 -0.7554 -0.7326 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9147 -1.5463 0.3805 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8977 -1.5280 -0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5384 0.1649 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5399 0.1438 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 0.5728 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 0.5812 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 -1.5649 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 -1.5330 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6941 -2.1423 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 -2.1535 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 1.5361 -0.1535 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0208 1.5205 0.1539 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9477 1.4188 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 1.4140 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 -2.9111 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2934 -2.8968 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 -1.6864 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 -1.6867 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 -2.8623 1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 -2.8601 -1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3801 0.4498 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5155 -0.4748 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3839 0.4203 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5105 -0.5071 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 -4.0854 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7078 -4.0650 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 3.7142 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 3.6887 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0560 4.4644 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1049 4.4258 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 -0.2252 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8469 -0.2273 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 -0.9237 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6878 -0.9023 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2461 1.0961 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 0.5402 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2582 1.1106 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 0.5540 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5553 -0.6723 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 -2.3988 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 -2.3425 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5245 -0.6152 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 -2.7649 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4509 -2.0549 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4276 -2.0741 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1053 -2.7814 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 2.0143 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5437 2.0044 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5844 2.4173 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 1.0242 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 2.4162 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4048 1.0139 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9133 -2.6812 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -1.8313 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 -1.2000 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8806 -2.6870 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 -1.8182 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -1.2109 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1705 -2.3383 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 -3.8673 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 -2.3322 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7532 -3.8683 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7538 0.8346 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8894 -0.4482 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1596 1.1960 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1089 -0.5322 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8161 -1.4815 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4366 0.1157 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8834 -0.4830 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7614 0.8123 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1716 1.1580 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1048 -0.5584 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7985 -1.5175 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4387 0.0723 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1076 -5.0092 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -4.1934 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 -4.1597 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 -4.9933 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9013 5.5372 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9577 4.1658 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1661 4.2712 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0029 4.1178 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 5.5003 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2136 4.2306 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 35 1 0 0 0 0
2 20 1 0 0 0 0
2 36 1 0 0 0 0
3 35 2 0 0 0 0
4 36 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 39 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 40 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
10 42 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 20 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 21 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 22 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 27 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 28 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 27 1 0 0 0 0
23 33 2 0 0 0 0
24 28 1 0 0 0 0
24 34 2 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
38 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
4.2 InChl
InChI=1S/C34H54O4/c1-21-11-15-27-31(5,6)29(37-23(3)35)17-19-33(27,9)25(21)13-14-26-22(2)12-16-28-32(7,8)30(38-24(4)36)18-20-34(26,28)10/h25-30H,1-2,11-20H2,3-10H3/t25-,26-,27-,28-,29-,30-,33+,34+/m0/s1
4.3 InChlKey
JLJPBXMYIMNQDP-JKCFVQEBSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC(=C)C2CCC3C(=C)CCC4C3(CCC(C4(C)C)OC(=O)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC(=C)[C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)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
