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
6.7098 -1.0199 -1.6456 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5750 -1.4384 0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5688 3.4431 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 2.1541 1.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 0.8353 0.1776 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5851 -0.2783 1.0838 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0683 -0.7409 0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4335 0.3492 -0.5769 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9927 0.5345 0.5661 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9360 1.4046 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 1.6674 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3658 -0.3128 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4772 0.2515 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6213 -1.4267 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8859 -0.1953 0.3493 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1477 -1.6175 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 1.5462 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 1.1332 -0.2763 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5798 2.0129 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6035 1.4118 -1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4077 -0.6197 -1.2195 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5452 -1.6156 1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8352 -1.1066 1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 -1.8900 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -0.7253 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4634 -1.4372 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 1.1347 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9882 -1.3937 -0.5381 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2354 1.5796 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3546 -0.4268 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4115 -0.1022 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 2.2700 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4799 -2.6179 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6035 -2.7632 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7460 0.2140 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0952 0.9607 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 2.3478 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 0.7557 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9212 1.9400 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 2.5744 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8236 -1.7139 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -2.3242 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 -0.2371 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -1.1598 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6560 -2.5826 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 1.6993 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9592 2.4905 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1747 1.7181 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 2.9238 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 2.3133 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 0.6174 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 2.3360 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9753 -0.0279 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -2.1136 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 -2.4399 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 -1.0194 2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4862 -1.6270 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0787 -2.5971 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5172 -2.4173 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4870 -0.3420 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 -1.0616 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3359 -1.6191 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -1.5203 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1429 -2.3380 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1988 2.0187 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4186 1.2144 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1341 2.2854 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8951 2.0705 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3070 1.4047 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4240 -0.2629 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2517 -1.5109 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1372 -0.0234 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5066 -0.0419 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0540 -0.0956 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6099 -1.5128 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 -2.7032 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0493 -3.5666 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 -2.5314 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 4.1926 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8194 -2.6813 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4313 -3.3445 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6532 -3.2975 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 75 1 0 0 0 0
2 28 1 0 0 0 0
2 34 1 0 0 0 0
3 32 1 0 0 0 0
3 79 1 0 0 0 0
4 32 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 19 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 23 2 0 0 0 0
13 21 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 23 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
15 43 1 0 0 0 0
16 24 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 32 1 0 0 0 0
19 48 1 0 0 0 0
19 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
21 24 1 0 0 0 0
21 53 1 0 0 0 0
22 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
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 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 31 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2-methoxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-25(2)21-10-13-29(6)22(27(21,4)12-11-23(25)31)9-8-19-20-18-26(3,34-7)14-16-30(20,24(32)33)17-15-28(19,29)5/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23-,26-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
RLGSYZBQTUSSLA-XUIPKYMLSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)OC
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
