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
-6.5063 1.1558 -1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5494 -0.8946 0.3300 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9125 -0.9364 -0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2120 0.5187 0.0798 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8132 0.2474 0.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7487 0.6774 0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2943 0.1943 -0.3998 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5381 -0.4994 -0.2020 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4920 -1.9954 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 1.6484 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 -2.2962 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1046 1.5983 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 -1.1809 -0.0277 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9559 -1.8684 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 -2.3321 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 -1.1839 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2937 2.0057 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 -0.8135 -1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1029 -0.4199 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2074 1.4128 0.0074 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9432 0.7508 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3524 -1.2499 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8061 2.1700 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 -1.3854 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5376 0.9789 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7041 1.0999 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8464 -1.4712 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5818 -0.5928 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2096 -0.0930 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0511 2.5700 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6134 2.1845 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 0.6444 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 0.1299 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2407 0.2329 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3192 -0.4032 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1304 -2.9903 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4937 -1.9770 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 2.6280 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 1.6214 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0973 -3.1073 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 -2.5581 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 1.8478 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 2.3943 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5065 -2.6735 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 -2.0576 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 -3.2986 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 -2.3119 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2604 -0.4677 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 -2.1831 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3337 -1.1800 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 2.0596 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8377 2.8726 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 0.0805 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2482 -1.6790 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 -0.7759 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 1.7556 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0603 1.1498 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -0.2170 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 1.4284 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2879 -1.2757 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8505 -2.1787 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0933 3.0554 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1510 2.3438 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 -1.4378 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -0.5837 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6145 -2.3254 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9306 -1.3074 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5151 -1.4411 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 -2.4850 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4358 0.2847 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6688 -0.7519 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1394 -1.4663 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2816 -0.2663 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5640 2.3433 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4768 3.4979 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 2.7902 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6938 3.0028 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6268 1.8147 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2306 2.5843 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 24 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 26 1 0 0 0 0
20 30 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
21 59 1 0 0 0 0
22 29 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 25 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
26 29 2 0 0 0 0
26 31 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 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
(4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-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/h11,20-23,25H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,25-,27-,28+,29-,30-/m1/s1
4.3 InChlKey
CJRZLPSJKBMUPM-NGVMWHTRSA-N
4.4 Canonical SMILES
CC1C2C3CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(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
