3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
4.5549 2.3561 -1.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 3.4261 0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1627 -2.0310 1.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9696 -0.6262 0.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1545 -1.9649 -1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5370 -0.3771 0.1298 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0091 -0.8547 0.0011 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3980 -0.6138 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2113 1.1067 -0.1628 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0868 0.0995 -0.5296 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2526 1.3104 -0.6339 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4372 -1.4110 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 0.5174 0.3176 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2837 -2.3062 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 1.7424 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 1.5815 -0.4998 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0251 -0.9822 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5057 -0.2311 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6029 1.0846 -0.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7927 2.7460 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7799 -2.6156 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3255 2.5882 -0.3576 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6121 -1.7556 0.4608 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3953 0.9522 -2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9718 0.7783 1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7684 0.8019 0.8649 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8276 0.6343 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6049 0.0605 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0779 1.4096 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 1.2750 2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 0.3006 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2433 -0.9291 0.3007 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1293 -2.1821 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4628 -2.5221 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 -3.3683 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 0.2412 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1707 -1.4652 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 1.6516 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1686 -0.1475 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 -2.3131 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 -1.7453 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 -2.5316 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 -2.9876 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 1.2928 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0350 2.8077 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 1.9840 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 -1.2987 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 -1.5678 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8632 0.6228 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5264 3.3997 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3889 3.2244 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9295 -3.6795 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1158 -2.4623 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8082 2.8872 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6561 -2.0885 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4305 0.9515 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.6882 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 -0.0237 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 0.5644 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 1.8180 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4435 0.0403 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0536 0.5538 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9296 1.6932 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7788 0.3296 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 1.1217 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4362 -0.5005 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5954 -0.2198 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 3.2864 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9793 2.3450 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 1.5992 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5844 4.3410 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 1.5381 2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1424 0.4705 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 2.1996 2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8405 -1.7058 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7329 0.3837 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 0.3296 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9490 -1.0857 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3797 -3.4483 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2636 -2.6504 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7615 -1.7476 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 -3.1898 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5658 -4.2738 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 -3.5766 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0984 -2.7725 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 68 1 0 0 0 0
2 22 1 0 0 0 0
2 71 1 0 0 0 0
3 23 1 0 0 0 0
3 75 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 33 1 0 0 0 0
5 85 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 17 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 31 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 33 1 0 0 0 0
32 78 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
4.2 InChl
InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1
4.3 InChlKey
WENNXORDXYGDTP-UOUCMYEWSA-N
4.4 Canonical SMILES
CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(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
