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
-6.9061 -1.2099 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4964 0.8651 -0.1794 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1641 -0.5446 0.0555 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6885 -0.7321 -0.3677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9267 0.9332 0.6094 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5111 0.4731 0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4662 1.9641 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 1.8270 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0761 0.3912 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2243 -1.6596 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 -0.2590 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2190 -2.0494 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6168 2.3065 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 -1.6080 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8646 1.2365 -0.1546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2411 1.1179 -1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 -0.1109 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5539 -1.0925 -0.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8639 -0.8966 -1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6685 -2.0040 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 2.2889 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7628 0.8315 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9903 -1.2452 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2518 1.0764 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7474 1.1339 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 1.0962 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3236 -1.4225 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0918 -0.0869 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 1.7771 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0647 -1.9117 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1762 -2.4855 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2086 -0.6612 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 0.4113 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 2.9595 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5229 1.9451 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4813 2.6490 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 1.9700 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 -1.5945 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -2.6449 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6047 -2.3210 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 -2.8889 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 3.0972 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 2.6204 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7174 -2.4386 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -1.8420 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 0.5403 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0941 0.8760 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 2.1732 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5535 -1.4689 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 -1.5025 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7928 -1.4103 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 0.0555 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0822 -3.0201 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6926 -1.6728 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5184 3.2884 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 2.0999 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 1.7308 2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 -0.0205 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 0.7167 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 -2.2089 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 -1.0309 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 0.9378 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8291 2.0041 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5354 0.6335 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3920 2.1660 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8361 1.1867 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1236 0.6702 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6592 1.0043 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3484 2.1681 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 0.1472 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0020 -0.1727 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 1.1427 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 1.8473 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5031 2.7773 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4677 -0.7293 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4401 -1.2196 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5540 -2.8817 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0063 -2.0353 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 -3.4539 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3852 -2.1940 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1378 -2.6290 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 75 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 20 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 21 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 17 1 0 0 0 0
15 21 1 0 0 0 0
15 24 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
16 48 1 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 28 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 28 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
29 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
(3R,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-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/h22-24,31H,9-19H2,1-8H3/t22-,23+,24+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
JOCIRBSYAYKMEF-HJNBUTKPSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@]3(C(=C1CC(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
4.5 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
