3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-5.5269 2.5408 0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 -1.5555 -0.3195 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1404 -0.4404 -1.2071 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1580 -1.6103 -0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7059 -0.2075 -0.9170 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9115 0.0686 0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8304 -0.2286 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 -1.2253 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -0.2381 -0.3977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6091 -0.6600 1.0874 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9270 -2.4946 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -1.0215 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 0.9053 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 -1.6932 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3675 0.4612 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2365 1.0412 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0207 -2.9713 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2340 0.9831 -0.8234 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1027 0.8678 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -2.2392 -2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5048 -1.4261 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 0.5718 2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1765 2.1775 0.1601 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6773 1.4170 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 1.7167 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8824 1.5786 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 -1.3319 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3371 1.0258 2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3912 -0.6831 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0200 1.3805 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 3.2905 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0634 -0.7617 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 0.9766 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2314 -0.3148 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 -2.0282 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 -1.0500 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 -3.0522 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 -3.2642 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 -1.9674 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3090 -0.7445 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 1.5438 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 1.4474 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 -1.1880 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 -2.3921 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1412 0.8802 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 1.9249 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 -3.1180 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -3.1777 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3612 -3.7739 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2711 0.6181 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5662 1.8450 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 -3.2939 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4619 -2.2150 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 -1.7099 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 -1.1721 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 -2.2096 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0245 -1.8610 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8017 0.2763 3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5179 0.9548 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 2.6241 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4045 0.6944 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9085 2.3742 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5091 1.4188 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 2.5576 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0476 -2.2436 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2119 -1.6152 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8159 -0.6821 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3137 1.4278 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 1.8437 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0821 0.2568 3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0477 -1.5422 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6401 -1.0266 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3417 -0.3533 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1431 2.0164 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8854 1.9362 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 0.4947 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1857 2.9083 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1504 4.0885 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8991 3.7470 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 19 2 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 27 1 0 0 0 0
11 14 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 19 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
15 26 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 24 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 31 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 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
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aS,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
4.2 InChl
InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22-,23-,25-,27+,28-,29-,30+/m1/s1
4.3 InChlKey
DIFWJJFSELKWGA-NQECBLAQSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@]2(CC[C@@]3(C(=CC[C@H]4[C@@]3(CC[C@H]5[C@]4(CCC(=O)C5(C)C)C)C)[C@H]2[C@H]1C)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
