3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-5.9792 -1.6502 -0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 0.9011 -0.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9031 0.9617 0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2297 -0.5036 0.0155 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7803 -0.6930 -0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7871 -0.2433 -0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5597 0.5195 0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2796 -0.1788 0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5115 2.0135 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 -1.6421 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 -1.5879 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6223 2.3084 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 1.1805 -0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9803 1.8705 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1366 0.4323 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 2.3565 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 -2.0091 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 1.1488 -1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 0.8925 1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1793 -1.4141 -0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0434 -0.8615 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6350 -1.0365 0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6067 -1.9039 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3475 1.2661 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0424 1.3300 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 1.2580 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7263 1.0573 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6757 -1.1107 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1922 0.0918 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 -2.5372 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5711 -2.2165 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2073 -0.5954 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8565 -0.1555 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3253 0.4772 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2503 -0.1798 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1569 3.0018 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 2.0194 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2507 -1.6148 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 -2.6195 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 -1.8110 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -2.3972 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 3.1398 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 2.5288 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 2.6964 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0931 2.0083 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 3.3095 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 2.3794 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 -2.3503 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 -2.8261 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0891 2.1556 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 0.4416 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 1.0968 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 0.8842 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 1.7670 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 0.0037 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8432 -1.7872 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 0.0862 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 -1.4739 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9881 -1.3696 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5605 -1.0375 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0015 -2.9184 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 -1.5037 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 1.3315 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8427 2.1811 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 2.2577 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 0.5075 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 1.3722 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4199 2.3120 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8051 1.2276 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 0.8659 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3409 0.5908 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8177 0.9509 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5138 2.1298 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2640 0.2588 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4533 -3.4791 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 -2.2818 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 -2.7456 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2984 -2.5482 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5817 -1.8578 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1684 -2.6483 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6631 -3.0088 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 78 1 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 18 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 5 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 17 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 20 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 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 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 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 28 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 23 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 29 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
4.2 InChl
InChI=1S/C30H50O/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/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
4.3 InChlKey
NGFFRJBGMSPDMS-ZJJHUPNDSA-N
4.4 Canonical SMILES
CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)O)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
