3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-5.1973 2.0983 1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 -0.8704 0.0713 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1168 -0.3901 0.4443 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1891 0.3580 -0.5689 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7771 0.1540 -0.8665 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7514 0.1431 -0.8127 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3732 -0.2960 0.5681 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3303 0.3073 -0.8679 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1883 -1.3436 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 0.9845 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 -1.0838 -0.6187 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0181 -1.5239 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0201 1.3587 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6912 -1.5665 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 -0.3067 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 -2.1060 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 1.5053 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3410 -2.0903 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 0.6979 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9238 1.5116 -0.0707 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0162 -0.8521 -1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5054 1.0622 0.1589 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3408 -0.9503 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9310 1.5197 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3959 -1.7045 -1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2257 -0.1562 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 1.1782 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 -1.4431 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3951 -0.5285 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9504 2.2704 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5646 2.0629 2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 1.1455 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 -0.6187 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 0.4983 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5427 0.5569 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1073 -0.6044 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 -2.2708 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 1.8999 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 0.3049 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 -1.1594 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4071 -2.3448 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 1.7051 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 2.2077 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1094 -1.8360 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 -2.4306 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -2.8688 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 -2.6622 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 1.7902 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 2.2958 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 -2.8744 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 -1.8310 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3026 -2.5860 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 1.5627 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 1.0892 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6879 0.2889 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 2.2329 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2157 -0.8471 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9204 -0.6120 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 -1.8800 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5993 1.0156 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0992 -0.4738 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7455 -1.9443 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2617 2.5443 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3355 0.9002 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 -1.8281 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8575 -2.6907 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1101 -1.0709 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2351 -0.0141 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 -0.7394 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6731 -1.4956 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1752 -2.4198 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5020 -1.3079 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4681 -0.3326 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 0.1367 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2261 -1.5588 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7931 1.6371 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4784 2.6442 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3538 3.1398 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6445 2.9093 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1014 3.0384 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 1.8279 3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 79 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 22 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 27 1 0 0 0 0
20 30 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
23 26 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 31 2 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aS,6aS,6aS,6bS,8aS,12S,12aR,14aS,14bS)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24+,25-,27+,28-,29+,30+/m1/s1
4.3 InChlKey
XWMMEBCFHUKHEX-CDYMMRNCSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2[C@@H]3CC[C@H]4[C@@]5(CC[C@@H](C([C@H]5CC[C@@]4([C@]3(CC[C@@]2(CCC1=C)C)C)C)(C)C)O)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
