3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-3.4400 -2.6393 -1.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4883 1.5082 0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4442 -0.7933 0.2722 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0917 0.6378 0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0769 -0.6673 -0.3285 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6691 0.7527 0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3927 -0.2957 -0.4661 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3132 -1.7530 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8565 0.4229 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 0.3937 0.4956 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9699 -1.0394 0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8111 -1.7166 -0.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8052 -2.0457 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 1.6050 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9719 -0.2130 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0904 2.1968 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 -1.9745 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3948 -1.3748 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2138 1.4219 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0671 -0.2291 -1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 1.1856 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 0.6036 1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 -1.0468 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5343 1.1877 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4769 2.3221 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 1.2311 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0408 -0.2653 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6736 -1.5753 2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 -1.1494 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5696 -0.5440 -1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1226 2.0161 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9912 1.8373 -2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9511 0.9974 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1130 -0.0110 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9538 -2.7858 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2194 -1.5289 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6889 0.9407 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 -2.0812 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 -2.6921 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5857 -2.5859 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 1.4972 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 2.6398 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3849 2.5979 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0192 2.8807 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 -2.9900 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6035 -1.6611 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -0.8541 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 -1.3346 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 -2.4352 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7950 2.1721 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 0.8076 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 -0.3061 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4367 -0.8645 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 0.7787 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 2.2216 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4970 1.1810 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 0.9798 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1226 -0.4308 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8758 -2.0815 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9768 -0.6361 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4162 2.2691 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9096 3.2983 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1381 -0.2801 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7501 -0.7866 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1826 -0.9709 2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 -1.5574 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0242 -2.6079 2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4325 -2.2041 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7231 -1.0346 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3035 -0.9422 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6437 -0.3220 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 -1.5990 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1047 0.0532 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2621 -2.3493 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7796 3.0560 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8407 1.6291 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2177 2.0271 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0843 1.8526 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6066 1.2895 -2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6357 2.8711 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 74 1 0 0 0 0
2 26 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 26 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 25 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 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5S,6aR,6bS,8aR,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H48O2/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/h9,20-22,24,31H,10-18H2,1-8H3/t20-,21-,22+,24-,27+,28+,29+,30+/m0/s1
4.3 InChlKey
YCTXVPCDHZMBHX-ITODWHPPSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)[C@@H]1CC(CC2)(C)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
