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
7.4122 1.4141 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2092 -2.6113 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9536 2.6924 1.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7562 0.6159 2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0472 -0.8868 0.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7161 0.4573 -0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2734 0.4328 -0.6583 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4186 -0.5385 0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0319 -0.2647 0.5222 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9648 -1.5399 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 0.3410 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4355 -1.6488 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7328 0.2102 -0.0318 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6109 -0.2514 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1805 -1.1958 -0.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2642 -1.8125 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8438 1.1651 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 1.9184 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 -2.3033 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 -1.9010 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6317 1.1045 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1118 1.0007 -0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5740 -0.2455 -2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 0.2733 2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1705 2.1857 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 1.3440 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6670 -1.3895 -0.1038 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0957 1.1550 -0.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5889 -0.2615 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1715 -0.2335 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1955 -1.5135 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0698 -1.3319 -2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9405 2.1951 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3141 1.4239 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 1.1201 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7957 0.3557 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 -0.9602 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 -2.5410 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9722 -2.1026 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 -2.3414 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9250 0.2518 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8611 -1.6132 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 -2.6439 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 0.7347 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 2.2209 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0927 2.5938 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7312 2.2495 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 -2.8111 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 -3.0932 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -1.5424 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 -2.8587 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8321 -2.1498 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 1.6900 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 0.7642 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5780 -1.3334 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 0.0330 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 0.0449 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1124 -0.3316 2.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 0.6025 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 1.1817 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5894 3.0746 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 2.4590 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2366 2.3073 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4964 1.3918 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 -1.4549 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7186 -0.3589 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5980 -0.4266 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8828 0.6827 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8045 -1.0821 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2659 -0.2926 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 -2.4213 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8094 -1.6557 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2869 -1.4416 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0437 -1.1766 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 -2.3342 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6996 -0.6181 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9124 2.0165 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5836 3.2183 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9901 2.1584 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6812 2.1615 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1101 -2.7026 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0880 2.8868 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 80 1 0 0 0 0
2 27 1 0 0 0 0
2 81 1 0 0 0 0
3 34 1 0 0 0 0
3 82 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 21 2 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 25 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6aR,6aS,6bR,12aR,14bR)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20?,21-,22?,23?,26?,27-,28+,29-,30-/m1/s1
4.3 InChlKey
JTBGJQZJEYVBJZ-YUBSFGCBSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)O)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CCC(C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5O)(C)C(=O)O)C)C)C)(C)C)O
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
