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
-6.0592 -1.4951 -0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6227 0.9801 -0.2706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2496 -0.4702 -0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9229 0.8976 0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8262 -0.6001 -0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5264 0.3991 0.5270 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7315 -0.1397 -0.6201 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4786 1.8893 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4209 -1.4214 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 1.8330 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1045 0.3064 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0278 -1.5116 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 2.2794 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2497 -2.0616 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 -0.1808 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9489 1.1721 -0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6579 1.6182 -1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 2.2463 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9960 0.4852 1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2494 -0.3815 -1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5927 -1.1736 0.4539 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5007 -2.1731 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3404 1.1052 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 0.7922 2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8122 1.2319 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 -1.3161 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3461 -1.4324 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 1.6065 -1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 -0.1523 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9543 -2.6157 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4738 -1.7173 1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1113 -0.8389 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 0.0852 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7289 0.2140 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 2.9323 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 1.6049 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4312 -1.1012 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 -2.4324 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4718 2.5015 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 2.2422 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 -1.9932 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 -2.1780 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 3.0259 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 2.6537 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4462 -2.5665 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3948 -2.6669 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 1.0957 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 1.6555 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 2.6643 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 3.2396 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2064 2.0954 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4206 -0.4128 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0185 0.2699 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 1.2881 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 0.6699 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5452 -0.8322 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2133 -0.8408 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4515 -1.3392 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8847 -3.1977 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2163 -2.0358 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2262 1.1350 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9361 1.9898 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6346 0.7414 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 1.8305 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1051 0.1744 2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5915 2.2879 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9008 1.1189 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5315 1.0139 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 -2.2555 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6975 0.8473 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2093 1.7845 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7292 2.5382 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3312 -0.1375 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0958 -0.1363 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3803 -2.4128 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4661 -3.5620 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8489 -2.4802 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0227 -2.7230 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9780 -2.6572 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5250 -1.8034 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 -0.9254 2.5472 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 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 33 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 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 21 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 22 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 26 2 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 28 1 0 0 0 0
17 47 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
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 22 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 29 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
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 27 1 0 0 0 0
26 69 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 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
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 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,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1
4.3 InChlKey
QMUXVPRGNJLGRT-PNTWTTAKSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)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
