3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 87 0 1 0 0 0 0 0999 V2000
-1.5328 0.6133 -1.8606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 -2.4702 0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 3.2985 1.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 -2.1409 1.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5384 -2.1300 1.3583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6431 -1.0165 -3.4939 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4792 -1.5162 0.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 4.8377 1.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 -1.0976 -0.3945 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2381 1.0042 -1.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6863 1.1659 -0.8287 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3585 -2.1494 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 0.0610 -1.3911 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3854 -0.5172 0.9122 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8891 -0.4131 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3887 -1.4064 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 -1.1988 0.2925 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0399 1.9773 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3421 2.6557 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 -0.6220 2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9558 -0.8085 1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 3.4392 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 1.4008 -2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0620 3.5911 -0.0968 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1967 -3.3639 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 -2.8464 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 -1.1545 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 -0.1737 2.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 -0.5077 0.5062 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4003 3.1865 -2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0903 -0.0329 -2.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0303 -1.5329 0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4472 0.6093 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7791 -2.4810 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3462 3.9988 1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 0.6502 -3.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5495 -2.6265 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3030 -3.8733 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 3.5899 3.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 -1.6504 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 1.0650 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 -0.3707 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5904 0.5510 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 -0.2933 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 -1.0385 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 -0.6162 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1069 1.9497 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 1.6294 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 -1.3836 2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 0.3260 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0959 3.9867 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 3.8919 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 0.7522 -3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5626 1.3042 -2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 2.4328 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8340 4.6424 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 -4.1625 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 -3.1477 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0869 -3.7849 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0837 -2.1794 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 -3.5233 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 -3.4613 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8587 0.9118 2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 -0.5654 2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 -0.3831 3.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6015 -0.0598 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5375 4.2608 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 2.5995 -2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8688 -1.0099 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 0.2262 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3177 1.1022 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 1.3717 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1899 0.2761 -2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2751 1.7334 -3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5844 0.4478 -4.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 -3.2568 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3806 -3.2946 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1541 -2.2039 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3865 -3.8758 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 -4.2186 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8475 -4.5397 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8356 -2.6771 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1400 2.6438 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3515 3.4971 3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1906 4.3606 3.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 31 1 0 0 0 0
2 17 1 0 0 0 0
2 34 1 0 0 0 0
3 24 1 0 0 0 0
3 35 1 0 0 0 0
4 27 2 0 0 0 0
5 32 1 0 0 0 0
5 82 1 0 0 0 0
6 31 2 0 0 0 0
7 34 2 0 0 0 0
8 35 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 27 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
19 30 2 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 36 1 0 0 0 0
32 37 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3S,5S,8S,10S,14S)-2,10-diacetyloxy-14-(3-hydroxy-2-methylbutanoyl)-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
4.2 InChl
InChI=1S/C31H46O8/c1-15-13-22(28(36)16(2)18(4)32)27-29(39-21(7)35)26-17(3)23(37-19(5)33)11-12-31(26,10)14-24(38-20(6)34)25(15)30(27,8)9/h16,18,22-24,26-27,29,32H,3,11-14H2,1-2,4-10H3/t16?,18?,22-,23-,24-,26-,27-,29-,31-/m0/s1
4.3 InChlKey
SMCXDTCJZZTERG-YISXPDHPSA-N
4.4 Canonical SMILES
CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)C(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)OC(=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
