3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 95 0 1 0 0 0 0 0999 V2000
-3.5660 -1.6912 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 -0.5046 -0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5349 0.3139 1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 3.2225 1.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7012 3.5535 0.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 0.0833 -2.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0308 1.2724 -2.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8976 -0.1603 0.9109 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0669 -1.3165 1.9504 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3127 -0.2864 0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7948 -2.4130 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 -0.7767 3.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 0.4721 2.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7473 1.1971 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 0.1926 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 1.5481 2.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5066 0.4222 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7671 -3.3151 1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8143 -3.3337 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 2.1044 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 0.3107 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3455 1.5635 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 0.1647 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 -0.1803 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4784 2.3227 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8193 1.0804 -1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 0.5720 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 1.8238 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9187 -1.5210 -1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7432 2.5578 -1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6342 2.6299 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0862 0.5533 -2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 -2.6397 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7968 2.3534 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 -3.7870 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0078 1.8557 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6726 -4.8652 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0981 -4.0819 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1411 1.6440 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3241 1.5046 -2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2060 0.2220 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0139 -0.1111 1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 -1.1066 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 -1.3831 2.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2640 -2.0674 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1104 -1.6953 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5942 -1.5280 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 -0.5037 3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 0.7833 3.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 2.4924 2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7920 0.0310 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 1.4896 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6497 -2.7652 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2791 -3.7962 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 -4.1023 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 -3.7963 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2734 -2.8115 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 -4.1352 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 -0.8811 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 -1.7269 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 -1.4890 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6054 2.8984 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8511 2.8698 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7482 3.0846 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 2.5128 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4066 3.7017 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 3.7575 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1359 -0.5390 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 -2.5041 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1628 -0.8867 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6260 2.6142 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 -5.8036 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7189 -5.0320 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6438 -4.5977 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1114 -3.9456 -3.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8023 -5.1221 -3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 -3.4698 -3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0939 1.8839 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0462 2.3632 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9940 2.2584 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4638 1.4031 -2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8402 0.5384 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 0.1452 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3570 -0.4831 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8734 0.5451 2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0160 -1.3307 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -2.3780 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8848 -0.6534 3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6825 -1.7171 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 -2.2327 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8839 -3.0552 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 67 1 0 0 0 0
6 27 1 0 0 0 0
6 70 1 0 0 0 0
7 32 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 46 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 49 1 0 0 0 0
14 16 2 0 0 0 0
14 20 1 0 0 0 0
16 50 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 22 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
26 30 1 0 0 0 0
26 32 1 0 0 0 0
27 28 2 0 0 0 0
28 31 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 34 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 68 1 0 0 0 0
33 35 2 0 0 0 0
33 69 1 0 0 0 0
34 36 2 0 0 0 0
34 71 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
39 41 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 42 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
42 43 2 0 0 0 0
42 85 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
44 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
45 89 1 0 0 0 0
45 90 1 0 0 0 0
45 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal
4.2 InChl
InChI=1S/C38H46O7/c1-21(2)10-9-11-23(5)13-15-26-31(40)27(14-12-22(3)4)34-30(32(26)41)33(42)28-18-25-19-29-36(7,8)45-37(35(25)43,38(28,29)44-34)17-16-24(6)20-39/h10,12-13,16,18,20,25,29,40-41H,9,11,14-15,17,19H2,1-8H3/b23-13+,24-16+
4.3 InChlKey
KYPSMUUXSFJTAR-OENTUMBLSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)CC=C(C)C=O)CC=C(C)C)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)C/C=C(\C)/C=O)CC=C(C)C)O)/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
