3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
1.2472 -3.3564 -1.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 2.7443 2.9130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 -2.2460 -3.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 1.9918 4.6347 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7299 -2.1533 0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 3.4237 -0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8718 -5.8738 1.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 4.9669 -1.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3717 0.5374 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 1.2864 -2.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -2.0564 -1.6153 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3928 1.5238 2.6398 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0066 -1.2461 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3720 0.4569 2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 -2.2479 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 1.7758 1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 -0.7298 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2235 0.6695 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 -2.7095 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 2.2630 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -1.3916 -2.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 1.0007 4.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7411 0.6443 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 -0.4334 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3735 -1.8509 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7398 1.6970 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 -1.6487 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7251 1.9431 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 -4.0613 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1409 3.3934 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 1.0397 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.1884 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9728 -2.3942 1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6805 2.2147 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7672 -1.2332 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5443 2.1605 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 -4.5659 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 3.8893 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 0.1115 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9265 1.0961 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8007 -3.7314 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 3.2885 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 -1.8552 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 -0.4029 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 0.2343 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7783 -0.4547 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1130 -2.9894 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 -1.3131 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 0.8478 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 2.5314 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 -0.4184 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 -1.2690 -2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 0.8480 4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 0.0647 3.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 -2.7029 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 2.7973 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0395 -3.8315 -2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 3.3597 3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 -4.7281 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 3.9097 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 2.0943 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8539 -1.0275 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5974 -1.7697 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3025 1.7877 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2751 -4.1139 2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 3.6676 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1697 -1.8116 -4.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 1.6611 5.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3223 -3.0350 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 4.0386 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 -6.3043 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 5.2493 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4037 1.5019 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8940 0.4297 -2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 57 1 0 0 0 0
2 12 1 0 0 0 0
2 58 1 0 0 0 0
3 21 1 0 0 0 0
3 67 1 0 0 0 0
4 22 1 0 0 0 0
4 68 1 0 0 0 0
5 35 1 0 0 0 0
5 69 1 0 0 0 0
6 36 1 0 0 0 0
6 70 1 0 0 0 0
7 37 1 0 0 0 0
7 71 1 0 0 0 0
8 38 1 0 0 0 0
8 72 1 0 0 0 0
9 39 1 0 0 0 0
9 73 1 0 0 0 0
10 40 1 0 0 0 0
10 74 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 23 1 0 0 0 0
17 27 2 0 0 0 0
18 24 1 0 0 0 0
18 28 2 0 0 0 0
19 25 2 0 0 0 0
19 29 1 0 0 0 0
20 26 2 0 0 0 0
20 30 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 31 2 0 0 0 0
24 25 1 0 0 0 0
24 32 2 0 0 0 0
25 33 1 0 0 0 0
26 34 1 0 0 0 0
27 35 1 0 0 0 0
27 55 1 0 0 0 0
28 36 1 0 0 0 0
28 56 1 0 0 0 0
29 37 2 0 0 0 0
29 59 1 0 0 0 0
30 38 2 0 0 0 0
30 60 1 0 0 0 0
31 39 1 0 0 0 0
31 61 1 0 0 0 0
32 40 1 0 0 0 0
32 62 1 0 0 0 0
33 41 2 0 0 0 0
33 63 1 0 0 0 0
34 42 2 0 0 0 0
34 64 1 0 0 0 0
35 39 2 0 0 0 0
36 40 2 0 0 0 0
37 41 1 0 0 0 0
38 42 1 0 0 0 0
41 65 1 0 0 0 0
42 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,24-bis(hydroxymethyl)pentacyclo[24.4.0.02,7.011,16.017,22]triaconta-1(26),2,4,6,11(16),12,14,17,19,21,27,29-dodecaene-4,5,9,13,19,20,24,28-octol
4.2 InChl
InChI=1S/C32H32O10/c33-15-31(41)11-17-5-21(35)1-3-23(17)25-9-29(39)27(37)7-19(25)13-32(42,16-34)12-18-6-22(36)2-4-24(18)26-10-30(40)28(38)8-20(26)14-31/h1-10,33-42H,11-16H2
4.3 InChlKey
USVPAMXDEQJWJM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CC(=C(C=C2C3=C(CC(CC4=CC(=C(C=C4C5=C(CC1(CO)O)C=C(C=C5)O)O)O)(CO)O)C=C(C=C3)O)O)O
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
