3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
0.6056 2.8240 -0.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8840 1.0915 0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 -0.9304 -0.2346 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1980 0.4826 -0.2482 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7768 0.4855 -0.5429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0005 -0.7453 0.4051 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4382 -0.5408 0.4565 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3327 -1.9424 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7762 0.3062 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8301 -1.9471 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 0.2750 -0.4718 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0121 -0.5119 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 1.5103 -1.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8918 -1.1617 -0.5364 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7444 -2.1149 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3551 1.8976 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2694 -2.0202 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3883 -1.5105 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 1.2971 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 0.9546 0.8179 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0998 0.1767 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9393 -0.1974 1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8785 1.9607 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9043 1.1330 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 -1.1490 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4461 1.1501 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 -0.2977 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4752 -1.3703 1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7228 -1.1026 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5841 -1.7969 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8992 1.8716 2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0247 1.9226 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1582 0.8415 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1114 -0.2120 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9459 -2.9595 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2456 -1.7397 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 -2.6557 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0126 -2.3528 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6015 0.7685 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6700 1.5128 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -2.6853 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 -2.7475 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 2.2460 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0239 2.6210 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -3.0373 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 -1.6274 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0699 -2.5024 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 -0.8761 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -1.6617 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7056 2.0284 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1571 1.2407 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2881 -0.8815 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 0.4859 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 0.7035 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2535 -0.7591 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6460 0.8568 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 -0.2687 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 1.8311 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1771 2.9736 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 0.7717 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5325 2.1633 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8078 -2.1754 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8877 -0.7857 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0646 -0.3029 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 -0.7711 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3236 -2.4406 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5450 -1.2338 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9371 -1.0918 2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3365 -2.0954 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6327 -0.4710 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 -1.2202 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9368 -2.8337 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 -1.2459 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 -1.7989 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 3.4595 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5200 1.3666 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5353 2.9050 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9923 1.8998 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7466 1.4806 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1196 1.9478 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6704 2.9598 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1032 2.0072 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 75 1 0 0 0 0
2 20 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 19 2 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 39 1 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol
4.2 InChl
InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
UBUHIKQRNDOKCZ-JABDUKPASA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C2C1)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)[C@@H]1CC(CC2)(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
