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
-3.1309 -2.5147 0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 1.6438 -0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4409 -0.8433 0.1177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1088 0.5562 0.3841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6836 0.5809 0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0705 -0.5834 -0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3754 -0.2402 -0.5045 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2995 -1.6607 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 -1.6783 -0.6449 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8543 0.3453 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9471 -0.1015 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 0.3105 0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9740 -1.1225 0.3900 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2730 1.3871 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8067 -1.9385 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1598 2.0663 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 -1.8347 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 -1.6663 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 1.2155 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 1.4189 -0.6714 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0628 0.1010 2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6741 2.2426 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 0.1443 -1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9800 1.3207 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5174 -1.0930 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5212 1.3403 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0331 -0.0898 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7363 -0.8069 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4465 -0.7371 -1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6906 -1.9297 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 2.2376 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 1.9298 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0160 1.0961 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0270 0.2567 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9306 -2.6933 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 -1.2575 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2577 -2.1552 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6899 0.6712 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 1.1491 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4944 2.4515 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -2.4129 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5958 -2.6546 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 2.5232 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7914 2.6510 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7392 -2.8499 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5921 -1.3245 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 -1.2568 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 -1.7191 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0742 -2.7083 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 1.8605 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 1.8274 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3044 0.3420 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 0.5794 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2433 -0.9700 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1595 2.0058 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 3.3034 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 1.1828 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 0.1739 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4035 -0.3600 -2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6138 1.1035 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 2.3286 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 -2.0928 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 -0.8652 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1305 -0.1031 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 -0.4226 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5897 -0.3526 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8150 -0.7613 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 -1.8679 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5147 -0.5600 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9072 -0.3307 -2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3186 -1.8244 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2020 -1.4833 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6290 -1.9680 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0471 -2.9616 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 -3.3947 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0590 2.2728 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5777 1.8677 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6067 3.2646 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2091 1.9544 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7674 2.9577 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8404 1.3571 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0304 1.4097 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 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 14 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 10 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 19 2 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 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 22 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 22 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
23 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,5R,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,5-diol
4.2 InChl
InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1
4.3 InChlKey
JYNBNJRQZZSLPN-NYVWVNPOSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[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
